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

C25H28F3NO4 — CID 71563397

IUPAC2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C25H28F3NO4/c1-15(2)29(23(30)17-10-8-16(3)9-11-17)21-13-12-18(14-19(21)24(31)32)33-22-7-5-4-6-20(22)25(26,27)28/h4-7,12-17H,8-11H2,1-3H3,(H,31,32)
InChIKeyZPYBKNRAVNWEQX-UHFFFAOYSA-N
MW463.50 g/mol
LogP6.76
Rot. Bonds6

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

2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid (PubChem CID 71563397) 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-[2-(trifluoromethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid
PubChem CID71563397
Molecular FormulaC25H28F3NO4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C25H28F3NO4/c1-15(2)29(23(30)17-10-8-16(3)9-11-17)21-13-12-18(14-19(21)24(31)32)33-22-7-5-4-6-20(22)25(26,27)28/h4-7,12-17H,8-11H2,1-3H3,(H,31,32)
InChIKeyZPYBKNRAVNWEQX-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid?
The IUPAC name of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid (CID 71563397) is 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid.
What is the SMILES notation for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid?
The canonical SMILES for 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid is CC1CCC(C(=O)N(c2ccc(Oc3ccccc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid?
The InChIKey is ZPYBKNRAVNWEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO4/c1-15(2)29(23(30)17-10-8-16(3)9-11-17)21-13-12-18(14-19(21)24(31)32)33-22-7-5-4-6-20(22)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-(trifluoromethyl)phenoxy]benzoic acid?
2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[2-(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-[2-(trifluoromethyl)phenoxy]benzoic acid is sourced from PubChem (CID 71563397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).