2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenoxy]benzoic acid

C25H28F3NO4 — CID 72725252

IUPAC2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenoxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3cccc(C(F)(F)F)c3)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C25H28F3NO4/c1-15(2)29(23(30)17-9-7-16(3)8-10-17)22-12-11-20(14-21(22)24(31)32)33-19-6-4-5-18(13-19)25(26,27)28/h4-6,11-17H,7-10H2,1-3H3,(H,31,32)
InChIKeyQMHRDFOHXSALBH-UHFFFAOYSA-N
MW463.50 g/mol
LogP6.76
Rot. Bonds6

About 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenoxy]benzoic acid

2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenoxy]benzoic acid (PubChem CID 72725252) has the molecular formula C25H28F3NO4 and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenoxy]benzoic acid
PubChem CID72725252
Molecular FormulaC25H28F3NO4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenoxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3cccc(C(F)(F)F)c3)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C25H28F3NO4/c1-15(2)29(23(30)17-9-7-16(3)8-10-17)22-12-11-20(14-21(22)24(31)32)33-19-6-4-5-18(13-19)25(26,27)28/h4-6,11-17H,7-10H2,1-3H3,(H,31,32)
InChIKeyQMHRDFOHXSALBH-UHFFFAOYSA-N
XLogP6.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-4-{4-[3-(4-Trifluoromethoxyphenyl)ureido]cyclohexyloxy}benzoic acid
CID 44427448
(3-Phenoxybenzoylamino)benzoic acid deriv., 24n
CID 11190026
(3-Phenoxybenzoylamino)benzoic acid deriv., 24p
CID 11362807
(3-Phenoxybenzoylamino)benzoic acid deriv., 24d
CID 11454378
2-{[(Trans-4-Methylcyclohexyl)carbonyl](Propan-2-Yl)amino}-5-[2-(Trifluoromethyl)phenoxy]benzoic Acid
CID 71563397
5-{4-[(4-Methoxybenzoyl)amino]phenoxy}-2-{[(Trans-4-Methylcyclohexyl)carbonyl](Propan-2-Yl)amino}benzoic Acid
CID 71748679
2-{[(Trans-4-Methylcyclohexyl)carbonyl](Propan-2-Yl)amino}-5-Phenoxybenzoic Acid
CID 71819718
2-[[(3E,5Z)-4-octoxyhepta-3,5-dienoyl]amino]-5-(trifluoromethoxy)benzoic acid
CID 91970407
4,5-Difluoro-2-[(3-octoxybenzoyl)amino]benzoic acid
CID 91970415
5-Fluoro-2-[(2-fluoro-5-octoxybenzoyl)amino]benzoic acid
CID 91970416
5-(Acetyloxy)-2-{[(4-methoxyphenyl)acetyl]amino}benzoic acid
CID 889613
2-[3-(4-Methoxyphenyl)-N-methylprop-2-enamido]benzoic acid
CID 2348079

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenoxy]benzoic acid?
The IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenoxy]benzoic acid (CID 72725252) is 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenoxy]benzoic acid.
What is the SMILES notation for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenoxy]benzoic acid?
The canonical SMILES for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenoxy]benzoic acid is CC1CCC(C(=O)N(c2ccc(Oc3cccc(C(F)(F)F)c3)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenoxy]benzoic acid?
The InChIKey is QMHRDFOHXSALBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO4/c1-15(2)29(23(30)17-9-7-16(3)8-10-17)22-12-11-20(14-21(22)24(31)32)33-19-6-4-5-18(13-19)25(26,27)28/h4-6,11-17H,7-10H2,1-3H3,(H,31,32).
What are the key properties of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenoxy]benzoic acid?
2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenoxy]benzoic acid has a molecular weight of 463.50 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[3-(trifluoromethyl)phenoxy]benzoic acid is sourced from PubChem (CID 72725252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).