5-[2-(1,1-difluoroethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid

C26H31F2NO4 — CID 72725256

IUPAC5-[2-(1,1-difluoroethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ccccc3C(C)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C26H31F2NO4/c1-16(2)29(24(30)18-11-9-17(3)10-12-18)22-14-13-19(15-20(22)25(31)32)33-23-8-6-5-7-21(23)26(4,27)28/h5-8,13-18H,9-12H2,1-4H3,(H,31,32)
InChIKeyFDVUHTFLDYXMEI-UHFFFAOYSA-N
MW459.53 g/mol
LogP6.86
Rot. Bonds7

About 5-[2-(1,1-difluoroethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid

5-[2-(1,1-difluoroethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (PubChem CID 72725256) has the molecular formula C26H31F2NO4 and a molecular weight of 459.53 g/mol. Its IUPAC name is 5-[2-(1,1-difluoroethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name5-[2-(1,1-difluoroethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
PubChem CID72725256
Molecular FormulaC26H31F2NO4
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name5-[2-(1,1-difluoroethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ccccc3C(C)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C26H31F2NO4/c1-16(2)29(24(30)18-11-9-17(3)10-12-18)22-14-13-19(15-20(22)25(31)32)33-23-8-6-5-7-21(23)26(4,27)28/h5-8,13-18H,9-12H2,1-4H3,(H,31,32)
InChIKeyFDVUHTFLDYXMEI-UHFFFAOYSA-N
XLogP6.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[2-(1,1-difluoroethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,1-difluoroethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The IUPAC name of 5-[2-(1,1-difluoroethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (CID 72725256) is 5-[2-(1,1-difluoroethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.
What is the SMILES notation for 5-[2-(1,1-difluoroethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The canonical SMILES for 5-[2-(1,1-difluoroethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is CC1CCC(C(=O)N(c2ccc(Oc3ccccc3C(C)(F)F)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 5-[2-(1,1-difluoroethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The InChIKey is FDVUHTFLDYXMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2NO4/c1-16(2)29(24(30)18-11-9-17(3)10-12-18)22-14-13-19(15-20(22)25(31)32)33-23-8-6-5-7-21(23)26(4,27)28/h5-8,13-18H,9-12H2,1-4H3,(H,31,32).
What are the key properties of 5-[2-(1,1-difluoroethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
5-[2-(1,1-difluoroethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid has a molecular weight of 459.53 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,1-difluoroethyl)phenoxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is sourced from PubChem (CID 72725256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).