4-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide

C21H25ClF2N2O3 — CID 121406337

IUPAC4-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide
SMILESCC1CC(O)(CNC(=O)c2cn(C3CCOC3)c3cccc(Cl)c23)CCC1(F)F
InChIInChI=1S/C21H25ClF2N2O3/c1-13-9-20(28,6-7-21(13,23)24)12-25-19(27)15-10-26(14-5-8-29-11-14)17-4-2-3-16(22)18(15)17/h2-4,10,13-14,28H,5-9,11-12H2,1H3,(H,25,27)
InChIKeySPDJGGSBVPJLBF-UHFFFAOYSA-N
MW426.89 g/mol
LogP4.17
Rot. Bonds4

About 4-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide

4-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide (PubChem CID 121406337) has the molecular formula C21H25ClF2N2O3 and a molecular weight of 426.89 g/mol. Its IUPAC name is 4-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide
PubChem CID121406337
Molecular FormulaC21H25ClF2N2O3
Molecular Weight426.89 g/mol
Exact Mass426.15
IUPAC Name4-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide
SMILESCC1CC(O)(CNC(=O)c2cn(C3CCOC3)c3cccc(Cl)c23)CCC1(F)F
InChIInChI=1S/C21H25ClF2N2O3/c1-13-9-20(28,6-7-21(13,23)24)12-25-19(27)15-10-26(14-5-8-29-11-14)17-4-2-3-16(22)18(15)17/h2-4,10,13-14,28H,5-9,11-12H2,1H3,(H,25,27)
InChIKeySPDJGGSBVPJLBF-UHFFFAOYSA-N
XLogP4.17
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.89
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide (CID 121406337) is 4-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide is CC1CC(O)(CNC(=O)c2cn(C3CCOC3)c3cccc(Cl)c23)CCC1(F)F.
What is the InChIKey of 4-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide?
The InChIKey is SPDJGGSBVPJLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N2O3/c1-13-9-20(28,6-7-21(13,23)24)12-25-19(27)15-10-26(14-5-8-29-11-14)17-4-2-3-16(22)18(15)17/h2-4,10,13-14,28H,5-9,11-12H2,1H3,(H,25,27).
What are the key properties of 4-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide?
4-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide has a molecular weight of 426.89 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide is sourced from PubChem (CID 121406337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).