4-chloro-1-(3,3-difluoropropyl)-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]indole-3-carboxamide

C20H25ClF2N2O2 — CID 121406294

IUPAC4-chloro-1-(3,3-difluoropropyl)-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]indole-3-carboxamide
SMILESC[C@H]1CCC[C@@](O)(CNC(=O)c2cn(CCC(F)F)c3cccc(Cl)c23)C1
InChIInChI=1S/C20H25ClF2N2O2/c1-13-4-3-8-20(27,10-13)12-24-19(26)14-11-25(9-7-17(22)23)16-6-2-5-15(21)18(14)16/h2,5-6,11,13,17,27H,3-4,7-10,12H2,1H3,(H,24,26)/t13-,20-/m0/s1
InChIKeyOUYQLHBHSMQZNU-RBZFPXEDSA-N
MW398.88 g/mol
LogP4.62
Rot. Bonds6

About 4-chloro-1-(3,3-difluoropropyl)-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]indole-3-carboxamide

4-chloro-1-(3,3-difluoropropyl)-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]indole-3-carboxamide (PubChem CID 121406294) has the molecular formula C20H25ClF2N2O2 and a molecular weight of 398.88 g/mol. Its IUPAC name is 4-chloro-1-(3,3-difluoropropyl)-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-(3,3-difluoropropyl)-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]indole-3-carboxamide
PubChem CID121406294
Molecular FormulaC20H25ClF2N2O2
Molecular Weight398.88 g/mol
Exact Mass398.16
IUPAC Name4-chloro-1-(3,3-difluoropropyl)-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]indole-3-carboxamide
SMILESC[C@H]1CCC[C@@](O)(CNC(=O)c2cn(CCC(F)F)c3cccc(Cl)c23)C1
InChIInChI=1S/C20H25ClF2N2O2/c1-13-4-3-8-20(27,10-13)12-24-19(26)14-11-25(9-7-17(22)23)16-6-2-5-15(21)18(14)16/h2,5-6,11,13,17,27H,3-4,7-10,12H2,1H3,(H,24,26)/t13-,20-/m0/s1
InChIKeyOUYQLHBHSMQZNU-RBZFPXEDSA-N
XLogP4.62
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3,3-difluoropropyl)-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]indole-3-carboxamide?
The IUPAC name of 4-chloro-1-(3,3-difluoropropyl)-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]indole-3-carboxamide (CID 121406294) is 4-chloro-1-(3,3-difluoropropyl)-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]indole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-(3,3-difluoropropyl)-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]indole-3-carboxamide?
The canonical SMILES for 4-chloro-1-(3,3-difluoropropyl)-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]indole-3-carboxamide is C[C@H]1CCC[C@@](O)(CNC(=O)c2cn(CCC(F)F)c3cccc(Cl)c23)C1.
What is the InChIKey of 4-chloro-1-(3,3-difluoropropyl)-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]indole-3-carboxamide?
The InChIKey is OUYQLHBHSMQZNU-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H25ClF2N2O2/c1-13-4-3-8-20(27,10-13)12-24-19(26)14-11-25(9-7-17(22)23)16-6-2-5-15(21)18(14)16/h2,5-6,11,13,17,27H,3-4,7-10,12H2,1H3,(H,24,26)/t13-,20-/m0/s1.
What are the key properties of 4-chloro-1-(3,3-difluoropropyl)-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]indole-3-carboxamide?
4-chloro-1-(3,3-difluoropropyl)-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]indole-3-carboxamide has a molecular weight of 398.88 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3,3-difluoropropyl)-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]indole-3-carboxamide is sourced from PubChem (CID 121406294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).