(1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

C19H26FNO3 — CID 164537854

IUPAC(1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)C(=O)NCC(=O)c1ccccc1F
InChIInChI=1S/C19H26FNO3/c1-12(2)15-9-8-13(3)10-19(15,24)18(23)21-11-17(22)14-6-4-5-7-16(14)20/h4-7,12-13,15,24H,8-11H2,1-3H3,(H,21,23)/t13-,15+,19+/m1/s1
InChIKeyTWURSKKXMBUTQO-WTANOLMUSA-N
MW335.42 g/mol
LogP2.95
Rot. Bonds5

About (1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

(1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 164537854) has the molecular formula C19H26FNO3 and a molecular weight of 335.42 g/mol. Its IUPAC name is (1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID164537854
Molecular FormulaC19H26FNO3
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Name(1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)C(=O)NCC(=O)c1ccccc1F
InChIInChI=1S/C19H26FNO3/c1-12(2)15-9-8-13(3)10-19(15,24)18(23)21-11-17(22)14-6-4-5-7-16(14)20/h4-7,12-13,15,24H,8-11H2,1-3H3,(H,21,23)/t13-,15+,19+/m1/s1
InChIKeyTWURSKKXMBUTQO-WTANOLMUSA-N
XLogP2.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 171432806
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 171432845
1-hydroxy-5-methyl-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohexane-1-carboxamide
CID 175745100
1-hydroxy-N-(2-hydroxyethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491842
N-ethyl-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 163406245
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 171432804
1-hydroxy-5-methyl-N-[2-(4-methylphenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491819
(1R)-N-[2,2-difluoro-2-(2-methoxyphenyl)ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491862
2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate
CID 164537984
(1R)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491892
(1S,2S,5R)-N-[2-[2-(2-aminoethoxy)phenyl]ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 164538102
2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate;hydrochloride
CID 164537983

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of (1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (CID 164537854) is (1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for (1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is CC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)C(=O)NCC(=O)c1ccccc1F.
What is the InChIKey of (1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is TWURSKKXMBUTQO-WTANOLMUSA-N. The full InChI is InChI=1S/C19H26FNO3/c1-12(2)15-9-8-13(3)10-19(15,24)18(23)21-11-17(22)14-6-4-5-7-16(14)20/h4-7,12-13,15,24H,8-11H2,1-3H3,(H,21,23)/t13-,15+,19+/m1/s1.
What are the key properties of (1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
(1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 335.42 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 164537854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).