(1R)-N-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

C20H29F2NO3 — CID 175491862

IUPAC(1R)-N-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCOc1ccccc1C(F)(F)CNC(=O)[C@@]1(O)CC(C)CCC1C(C)C
InChIInChI=1S/C20H29F2NO3/c1-13(2)15-10-9-14(3)11-19(15,25)18(24)23-12-20(21,22)16-7-5-6-8-17(16)26-4/h5-8,13-15,25H,9-12H2,1-4H3,(H,23,24)/t14?,15?,19-/m1/s1
InChIKeyOMTGFERMQGBJAP-JFIBYHEFSA-N
MW369.45 g/mol
LogP3.73
Rot. Bonds6

About (1R)-N-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

(1R)-N-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 175491862) has the molecular formula C20H29F2NO3 and a molecular weight of 369.45 g/mol. Its IUPAC name is (1R)-N-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID175491862
Molecular FormulaC20H29F2NO3
Molecular Weight369.45 g/mol
Exact Mass369.21
IUPAC Name(1R)-N-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCOc1ccccc1C(F)(F)CNC(=O)[C@@]1(O)CC(C)CCC1C(C)C
InChIInChI=1S/C20H29F2NO3/c1-13(2)15-10-9-14(3)11-19(15,25)18(24)23-12-20(21,22)16-7-5-6-8-17(16)26-4/h5-8,13-15,25H,9-12H2,1-4H3,(H,23,24)/t14?,15?,19-/m1/s1
InChIKeyOMTGFERMQGBJAP-JFIBYHEFSA-N
XLogP3.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-hydroxy-5-methyl-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohexane-1-carboxamide
CID 175745100
(1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 164537854
(1S,2S,5R)-1-hydroxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 164537988
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 171432845
(1S,2S,5R)-N-[2-[2-(2-aminoethoxy)phenyl]ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 164538102
1-hydroxy-N-(2-hydroxyethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491842
tert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
CID 164538072
1-hydroxy-5-methyl-N-[2-(4-methylphenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491819
2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate
CID 164537984
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175745168
(1R)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491892
(1R)-1-hydroxy-5-methyl-2-propan-2-yl-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide
CID 175491805

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (1R)-N-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (CID 175491862) is (1R)-N-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R)-N-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (1R)-N-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is COc1ccccc1C(F)(F)CNC(=O)[C@@]1(O)CC(C)CCC1C(C)C.
What is the InChIKey of (1R)-N-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is OMTGFERMQGBJAP-JFIBYHEFSA-N. The full InChI is InChI=1S/C20H29F2NO3/c1-13(2)15-10-9-14(3)11-19(15,25)18(24)23-12-20(21,22)16-7-5-6-8-17(16)26-4/h5-8,13-15,25H,9-12H2,1-4H3,(H,23,24)/t14?,15?,19-/m1/s1.
What are the key properties of (1R)-N-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
(1R)-N-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 369.45 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 175491862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).