(4,4-Difluoropiperidin-1-yl)[5-(1-isopropyl-piperidin-4-yloxy)-1H-indol-2-yl]methanone
C22H29F2N3O2, 405.489 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.
Identifiers
- Molecular formula
- C₂₂H₂₉F₂N₃O₂
- Molecular weight
- 405.489 g/mol
- Exact mass
- 405.222784 g/mol
- CC(C)N1CCC(Oc2ccc3[nH]c(C(=O)N4CCC(F)(F)CC4)cc3c2)CC1
- InChI=1S/C22H29F2N3O2/c1-15(2)26-9-5-17(6-10-26)29-18-3-4-19-16(13-18)14-20(25-19)21(28)27-11-7-22(23,24)8-12-27/h3-4,13-15,17,25H,5-12H2,1-2H3
- MLIYUVZSBYCPSQ-UHFFFAOYSA-N
Calculated properties
Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.
- logP
- 4.2908
- Topological polar surface area
- 48.57 Ų
- H-bond donors
- 1
- H-bond acceptors
- 3
- Rotatable bonds
- 4
- Molar refractivity
- 108.7422 cm³/mol
- Fraction sp³ carbons
- 0.5909
- QED drug-likeness
- 0.8256
What it is made of
Structure
- Heavy atoms, hydrogen excluded
- 29
- Total atoms, hydrogen included
- 58
- Rings
- 4
- Aromatic rings
- 2
- Stereocentres
- 0
- Formal charge
- 0
Functional groups
Amide
Ether
Tertiary amine
Halide (C–X)
Aromatic ring
Aromatic ring (five-membered)
The molecule in three dimensions
The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.
Reactions it appears in
Structurally related
Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.
(1,1-Dioxo-thiomorpholin-4-yl)-[5-(1-isopropyl-piperidin-4-yloxy)-1H-indol-2-yl]-methanone
C21H29N3O4S
(4,4-Difluoro-piperidin-1-yl)-[5-(1-isopropyl-piperidin-4-yloxy)-1H-pyrrolo[2,3-b]pyridin-2-yl]-methanone
C21H28F2N4O2
(4,4-Difluoro-piperidin-1-yl)-[5-(4-isopropyl-piperazine-1-carbonyl)-1H-indol-2-yl]-methanone
C22H28F2N4O2
Seen alongside it in reaction records
Molecules that appear in the same recorded reactions as (4,4-Difluoropiperidin-1-yl)[5-(1-isopropyl-piperidin-4-yloxy)-1H-indol-2-yl]methanone. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.
(4-Methoxyphenyl)boronic acid
used as a reactant
C₇H₉BO₃, 151.958 g/mol.
(4,4-Difluoro-piperidin-1-yl)-[5-(1-isopropyl-piperidin-4-yloxy)-1-(4-methoxy-phenyl)-1H-indol-2-yl]-methanone
formed as a product
C₂₉H₃₅F₂N₃O₃, 511.613 g/mol.
1,2-Difluoropiperidine
used as a reactant
C₅H₉F₂N, 121.13 g/mol.
(5-(1-isopropylpiperidin-4-yloxy)-1H-indol-2-yl)(morpholino)methanone
formed as a product
C₂₁H₂₉N₃O₃, 371.481 g/mol.
(Trifluoromethoxy)benzene
used as a reactant
C₇H₅F₃O, 162.11 g/mol.
(4,4-Difluoro-piperidin-1-yl)-[5-(1-isopropyl-piperidin-4-yloxy)-1-(4-trifluoromethoxy-phenyl)-1H-indol-2-yl]-methanone
formed as a product
C₂₉H₃₂F₅N₃O₃, 565.583 g/mol.
Where these values came from
chemistry engine
What this page does not claim
The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.
Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.