N-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

C19H25F2NO3 — CID 171432806

IUPACN-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC1CCC(C(C)C)C(O)(C(=O)NCC(=O)c2cccc(F)c2F)C1
InChIInChI=1S/C19H25F2NO3/c1-11(2)14-8-7-12(3)9-19(14,25)18(24)22-10-16(23)13-5-4-6-15(20)17(13)21/h4-6,11-12,14,25H,7-10H2,1-3H3,(H,22,24)
InChIKeyDHZSAXZSSVKMDJ-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.09
Rot. Bonds5

About N-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide

N-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 171432806) has the molecular formula C19H25F2NO3 and a molecular weight of 353.41 g/mol. Its IUPAC name is N-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
PubChem CID171432806
Molecular FormulaC19H25F2NO3
Molecular Weight353.41 g/mol
Exact Mass353.18
IUPAC NameN-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
SMILESCC1CCC(C(C)C)C(O)(C(=O)NCC(=O)c2cccc(F)c2F)C1
InChIInChI=1S/C19H25F2NO3/c1-11(2)14-8-7-12(3)9-19(14,25)18(24)22-10-16(23)13-5-4-6-15(20)17(13)21/h4-6,11-12,14,25H,7-10H2,1-3H3,(H,22,24)
InChIKeyDHZSAXZSSVKMDJ-UHFFFAOYSA-N
XLogP3.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 164537854
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 171432845
1-hydroxy-N-(2-hydroxyethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491842
1-hydroxy-5-methyl-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohexane-1-carboxamide
CID 175745100
N-ethyl-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 163406245
1-hydroxy-5-methyl-N-[2-(4-methylphenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491819
3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid
CID 164537979
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 171432804
(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
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175745168
(1S,2S,5R)-N-[2-[2-(2-aminoethoxy)phenyl]ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 164538102

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of N-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide (CID 171432806) is N-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for N-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is CC1CCC(C(C)C)C(O)(C(=O)NCC(=O)c2cccc(F)c2F)C1.
What is the InChIKey of N-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is DHZSAXZSSVKMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO3/c1-11(2)14-8-7-12(3)9-19(14,25)18(24)22-10-16(23)13-5-4-6-15(20)17(13)21/h4-6,11-12,14,25H,7-10H2,1-3H3,(H,22,24).
What are the key properties of N-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide?
N-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 353.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 171432806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).