cis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

C16H20F3NO2 — CID 97078025

IUPACcis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(CCO)cc1)[C@H]1CCCC[C@H]1C(F)(F)F
InChIInChI=1S/C16H20F3NO2/c17-16(18,19)14-4-2-1-3-13(14)15(22)20-12-7-5-11(6-8-12)9-10-21/h5-8,13-14,21H,1-4,9-10H2,(H,20,22)/t13-,14+/m0/s1
InChIKeyCGUALFYHKKBPFU-UONOGXRCSA-N
MW315.34 g/mol
LogP3.53
Rot. Bonds4

About cis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

cis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 97078025) has the molecular formula C16H20F3NO2 and a molecular weight of 315.34 g/mol. Its IUPAC name is cis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID97078025
Molecular FormulaC16H20F3NO2
Molecular Weight315.34 g/mol
Exact Mass315.14
IUPAC Namecis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(CCO)cc1)[C@H]1CCCC[C@H]1C(F)(F)F
InChIInChI=1S/C16H20F3NO2/c17-16(18,19)14-4-2-1-3-13(14)15(22)20-12-7-5-11(6-8-12)9-10-21/h5-8,13-14,21H,1-4,9-10H2,(H,20,22)/t13-,14+/m0/s1
InChIKeyCGUALFYHKKBPFU-UONOGXRCSA-N
XLogP3.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
CID 119252241
N-(4-cyanophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583698
N-[4-(2-hydroxyethyl)phenyl]oxane-2-carboxamide
CID 62212827
N-(4-bromo-3-chlorophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107620593
N-(4-bromo-3-methylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583700
N-(4-pyrimidin-2-yloxyphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 71889282
N-[3-(methylaminomethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 119441053
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 119581157
2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
CID 119178941
N-(3-acetamido-4-fluorophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 87002288
cis-(1S,2R)-2-[(4-propylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27484548
cis-(1R,2S)-2-[(4-propylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27484556

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 97078025) is cis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(Nc1ccc(CCO)cc1)[C@H]1CCCC[C@H]1C(F)(F)F.
What is the InChIKey of cis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is CGUALFYHKKBPFU-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20F3NO2/c17-16(18,19)14-4-2-1-3-13(14)15(22)20-12-7-5-11(6-8-12)9-10-21/h5-8,13-14,21H,1-4,9-10H2,(H,20,22)/t13-,14+/m0/s1.
What are the key properties of cis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
cis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 315.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 97078025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).