4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide

C19H20ClF5N2O2 — CID 121393282

IUPAC4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide
SMILESCC1CC(F)(F)CC(O)(CNC(=O)c2cn(CC(F)(F)F)c3cccc(Cl)c23)C1
InChIInChI=1S/C19H20ClF5N2O2/c1-11-5-17(29,8-18(21,22)6-11)9-26-16(28)12-7-27(10-19(23,24)25)14-4-2-3-13(20)15(12)14/h2-4,7,11,29H,5-6,8-10H2,1H3,(H,26,28)
InChIKeyUSZJYBQKSJDVGU-UHFFFAOYSA-N
MW438.82 g/mol
LogP4.77
Rot. Bonds4

About 4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide

4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide (PubChem CID 121393282) has the molecular formula C19H20ClF5N2O2 and a molecular weight of 438.82 g/mol. Its IUPAC name is 4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide
PubChem CID121393282
Molecular FormulaC19H20ClF5N2O2
Molecular Weight438.82 g/mol
Exact Mass438.11
IUPAC Name4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide
SMILESCC1CC(F)(F)CC(O)(CNC(=O)c2cn(CC(F)(F)F)c3cccc(Cl)c23)C1
InChIInChI=1S/C19H20ClF5N2O2/c1-11-5-17(29,8-18(21,22)6-11)9-26-16(28)12-7-27(10-19(23,24)25)14-4-2-3-13(20)15(12)14/h2-4,7,11,29H,5-6,8-10H2,1H3,(H,26,28)
InChIKeyUSZJYBQKSJDVGU-UHFFFAOYSA-N
XLogP4.77
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.82
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide (CID 121393282) is 4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide is CC1CC(F)(F)CC(O)(CNC(=O)c2cn(CC(F)(F)F)c3cccc(Cl)c23)C1.
What is the InChIKey of 4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide?
The InChIKey is USZJYBQKSJDVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF5N2O2/c1-11-5-17(29,8-18(21,22)6-11)9-26-16(28)12-7-27(10-19(23,24)25)14-4-2-3-13(20)15(12)14/h2-4,7,11,29H,5-6,8-10H2,1H3,(H,26,28).
What are the key properties of 4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide?
4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide has a molecular weight of 438.82 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(2,2,2-trifluoroethyl)indole-3-carboxamide is sourced from PubChem (CID 121393282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).