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

C22H27ClF2N2O3 — CID 121393363

IUPAC4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
SMILESCC1CC(F)(F)CC(O)(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)C1
InChIInChI=1S/C22H27ClF2N2O3/c1-14-8-21(29,12-22(24,25)9-14)13-26-20(28)16-11-27(10-15-4-3-7-30-15)18-6-2-5-17(23)19(16)18/h2,5-6,11,14-15,29H,3-4,7-10,12-13H2,1H3,(H,26,28)
InChIKeyXNGBJLAYEZATOX-UHFFFAOYSA-N
MW440.92 g/mol
LogP4.39
Rot. Bonds5

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

4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide (PubChem CID 121393363) has the molecular formula C22H27ClF2N2O3 and a molecular weight of 440.92 g/mol. Its IUPAC name is 4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
PubChem CID121393363
Molecular FormulaC22H27ClF2N2O3
Molecular Weight440.92 g/mol
Exact Mass440.17
IUPAC Name4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
SMILESCC1CC(F)(F)CC(O)(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)C1
InChIInChI=1S/C22H27ClF2N2O3/c1-14-8-21(29,12-22(24,25)9-14)13-26-20(28)16-11-27(10-15-4-3-7-30-15)18-6-2-5-17(23)19(16)18/h2,5-6,11,14-15,29H,3-4,7-10,12-13H2,1H3,(H,26,28)
InChIKeyXNGBJLAYEZATOX-UHFFFAOYSA-N
XLogP4.39
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(oxolan-2-ylmethyl)indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide (CID 121393363) is 4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide is CC1CC(F)(F)CC(O)(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)C1.
What is the InChIKey of 4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide?
The InChIKey is XNGBJLAYEZATOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF2N2O3/c1-14-8-21(29,12-22(24,25)9-14)13-26-20(28)16-11-27(10-15-4-3-7-30-15)18-6-2-5-17(23)19(16)18/h2,5-6,11,14-15,29H,3-4,7-10,12-13H2,1H3,(H,26,28).
What are the key properties of 4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide?
4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide has a molecular weight of 440.92 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3,3-difluoro-1-hydroxy-5-methylcyclohexyl)methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 121393363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).