3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid

C17H20F3NO3 — CID 119252241

IUPAC3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C2CCCCC2C(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO3/c18-17(19,20)14-4-2-1-3-13(14)16(24)21-12-8-5-11(6-9-12)7-10-15(22)23/h5-6,8-9,13-14H,1-4,7,10H2,(H,21,24)(H,22,23)
InChIKeyDSGKODLBCLRQGM-UHFFFAOYSA-N
MW343.35 g/mol
LogP4.01
Rot. Bonds5

About 3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid

3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid (PubChem CID 119252241) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is 3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
PubChem CID119252241
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C2CCCCC2C(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO3/c18-17(19,20)14-4-2-1-3-13(14)16(24)21-12-8-5-11(6-9-12)7-10-15(22)23/h5-6,8-9,13-14H,1-4,7,10H2,(H,21,24)(H,22,23)
InChIKeyDSGKODLBCLRQGM-UHFFFAOYSA-N
XLogP4.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 97078025
N-(4-cyanophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583698
3-[4-[(2-phenyloxane-3-carbonyl)amino]phenyl]propanoic acid
CID 119252582
3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid
CID 99819377
3-[4-(oxane-2-carbonylamino)phenyl]propanoic acid
CID 115339436
2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
CID 119178941
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
2-[[4-(3-phenylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17233524
3-[4-[(2-methylpyrrolidine-3-carbonyl)amino]phenyl]propanoic acid
CID 115339958
3-[4-(pyrrolidine-2-carbonylamino)phenyl]propanoic acid
CID 115339993
N-(4-bromo-3-chlorophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107620593

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid (CID 119252241) is 3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)C2CCCCC2C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid?
The InChIKey is DSGKODLBCLRQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c18-17(19,20)14-4-2-1-3-13(14)16(24)21-12-8-5-11(6-9-12)7-10-15(22)23/h5-6,8-9,13-14H,1-4,7,10H2,(H,21,24)(H,22,23).
What are the key properties of 3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid?
3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid has a molecular weight of 343.35 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 119252241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).