4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid

C16H18F3NO3 — CID 120672387

IUPAC4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)13-7-1-10(2-8-13)9-20-14(21)11-3-5-12(6-4-11)15(22)23/h1-2,7-8,11-12H,3-6,9H2,(H,20,21)(H,22,23)
InChIKeyPCYGGOKTTKZICB-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.21
Rot. Bonds4

About 4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid

4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120672387) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120672387
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)13-7-1-10(2-8-13)9-20-14(21)11-3-5-12(6-4-11)15(22)23/h1-2,7-8,11-12H,3-6,9H2,(H,20,21)(H,22,23)
InChIKeyPCYGGOKTTKZICB-UHFFFAOYSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3R,4R)-4-amino-3-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 155940236
4-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784141
(3R)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 81141127
(1S,3R,4R)-3-amino-4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 155940425
4-[(4-propan-2-ylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672608
4-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672448
1-pyrazin-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 38793437
4-[(4-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672579
4-[[4-[(cyclopentanecarbonylamino)methyl]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 119229257
1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 27052613
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
4-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120673501

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120672387) is 4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)NCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is PCYGGOKTTKZICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c17-16(18,19)13-7-1-10(2-8-13)9-20-14(21)11-3-5-12(6-4-11)15(22)23/h1-2,7-8,11-12H,3-6,9H2,(H,20,21)(H,22,23).
What are the key properties of 4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 329.32 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).