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

C25H28F3NO5 — CID 72725253

IUPAC2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethoxy)phenoxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ccccc3OC(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C25H28F3NO5/c1-15(2)29(23(30)17-10-8-16(3)9-11-17)20-13-12-18(14-19(20)24(31)32)33-21-6-4-5-7-22(21)34-25(26,27)28/h4-7,12-17H,8-11H2,1-3H3,(H,31,32)
InChIKeyYKILDFHKPQGKKT-UHFFFAOYSA-N
MW479.50 g/mol
LogP6.64
Rot. Bonds7

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

2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethoxy)phenoxy]benzoic acid (PubChem CID 72725253) has the molecular formula C25H28F3NO5 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethoxy)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethoxy)phenoxy]benzoic acid
PubChem CID72725253
Molecular FormulaC25H28F3NO5
Molecular Weight479.50 g/mol
Exact Mass479.19
IUPAC Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethoxy)phenoxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ccccc3OC(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C25H28F3NO5/c1-15(2)29(23(30)17-10-8-16(3)9-11-17)20-13-12-18(14-19(20)24(31)32)33-21-6-4-5-7-22(21)34-25(26,27)28/h4-7,12-17H,8-11H2,1-3H3,(H,31,32)
InChIKeyYKILDFHKPQGKKT-UHFFFAOYSA-N
XLogP6.64
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(1-acetyl-4-oxo-1,4-dihydro-2H-3,1-benzoxazin-2-yl)-6-methoxyphenyl acetate
CID 667160
2-[Methyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 58969961
2-(4-Fluoro-3-phenoxybenzoylamino)benzoic acid
CID 11233439
3-{3-[(2-Carboxyphenyl)carbamoyl]phenoxy}benzoic acid
CID 11291848
2-Benzoylamino benzoic acid deriv., 28j
CID 11484922
3-Phenoxybenzoylamino deriv., 28e
CID 11772508
2-[[(4-Acetyloxy-3-methoxyphenyl)-oxomethyl]amino]-5-hydroxybenzoic acid
CID 666497
5-Acetyloxy-2-[[cyclohexyl(oxo)methyl]amino]benzoic acid
CID 888293
5-(Cyclopentoxy)-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 72725193

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethoxy)phenoxy]benzoic acid?
The IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethoxy)phenoxy]benzoic acid (CID 72725253) is 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethoxy)phenoxy]benzoic acid.
What is the SMILES notation for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethoxy)phenoxy]benzoic acid?
The canonical SMILES for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethoxy)phenoxy]benzoic acid is CC1CCC(C(=O)N(c2ccc(Oc3ccccc3OC(F)(F)F)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethoxy)phenoxy]benzoic acid?
The InChIKey is YKILDFHKPQGKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO5/c1-15(2)29(23(30)17-10-8-16(3)9-11-17)20-13-12-18(14-19(20)24(31)32)33-21-6-4-5-7-22(21)34-25(26,27)28/h4-7,12-17H,8-11H2,1-3H3,(H,31,32).
What are the key properties of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethoxy)phenoxy]benzoic acid?
2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethoxy)phenoxy]benzoic acid has a molecular weight of 479.50 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethoxy)phenoxy]benzoic acid is sourced from PubChem (CID 72725253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).