(1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide

C15H19F2NO3 — CID 135096509

IUPAC(1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@H](C(=O)NCc2cc(F)cc(F)c2)CC[C@@H]1O
InChIInChI=1S/C15H19F2NO3/c1-21-14-6-10(2-3-13(14)19)15(20)18-8-9-4-11(16)7-12(17)5-9/h4-5,7,10,13-14,19H,2-3,6,8H2,1H3,(H,18,20)/t10-,13+,14-/m1/s1
InChIKeyHDFSKGMPGQCIEJ-DDTOSNHZSA-N
MW299.32 g/mol
LogP1.76
Rot. Bonds4

About (1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide

(1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide (PubChem CID 135096509) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is (1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide
PubChem CID135096509
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name(1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@H](C(=O)NCc2cc(F)cc(F)c2)CC[C@@H]1O
InChIInChI=1S/C15H19F2NO3/c1-21-14-6-10(2-3-13(14)19)15(20)18-8-9-4-11(16)7-12(17)5-9/h4-5,7,10,13-14,19H,2-3,6,8H2,1H3,(H,18,20)/t10-,13+,14-/m1/s1
InChIKeyHDFSKGMPGQCIEJ-DDTOSNHZSA-N
XLogP1.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide with MolForge

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Related Compounds

4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide
CID 135094441
(1R,3R,4S)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-hydroxy-3-methoxycyclohexane-1-carboxamide
CID 135095524
(1R,3R,4S)-4-hydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 135102017
(2S,4S)-N-[(3-fluoro-5-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120641011
(1R,3R,4S)-4-hydroxy-3-methoxy-N-[(3-methyl-1-benzofuran-2-yl)methyl]cyclohexane-1-carboxamide
CID 135089831
(2S,4S)-N-[(3-fluoro-5-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120641010
(1S,3R,4R)-3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-4-methoxycyclohexane-1-carboxamide
CID 155496425
(1R,3R,4S)-4-hydroxy-3-methoxy-N-[3-(3-methoxyphenyl)propyl]cyclohexane-1-carboxamide
CID 135114422
(1R,3R,4S)-4-hydroxy-3-methoxy-N-(2-pyridin-3-ylethyl)cyclohexane-1-carboxamide
CID 135095882
N-[(3,5-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110471718
(1S,3S,4R)-4-hydroxy-3-methoxycyclohexane-1-carboxylic acid
CID 139598760
(1S,3R,4R)-3-amino-N-[(3-hydroxyphenyl)methyl]-4-methoxycyclohexane-1-carboxamide
CID 155500098

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide?
The IUPAC name of (1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide (CID 135096509) is (1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide?
The canonical SMILES for (1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide is CO[C@@H]1C[C@H](C(=O)NCc2cc(F)cc(F)c2)CC[C@@H]1O.
What is the InChIKey of (1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide?
The InChIKey is HDFSKGMPGQCIEJ-DDTOSNHZSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-21-14-6-10(2-3-13(14)19)15(20)18-8-9-4-11(16)7-12(17)5-9/h4-5,7,10,13-14,19H,2-3,6,8H2,1H3,(H,18,20)/t10-,13+,14-/m1/s1.
What are the key properties of (1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide?
(1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide has a molecular weight of 299.32 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-N-[(3,5-difluorophenyl)methyl]-4-hydroxy-3-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 135096509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).