5-[[5-ethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid

C26H31F3N2O4 — CID 24863054

IUPAC5-[[5-ethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCCc1cnc(Oc2ccc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C26H31F3N2O4/c1-5-17-12-21(26(27,28)29)23(30-14-17)35-19-10-11-22(20(13-19)25(33)34)31(15(2)3)24(32)18-8-6-16(4)7-9-18/h10-16,18H,5-9H2,1-4H3,(H,33,34)
InChIKeyNUNVRTJWHKPYFC-UHFFFAOYSA-N
MW492.54 g/mol
LogP6.72
Rot. Bonds7

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

5-[[5-ethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (PubChem CID 24863054) has the molecular formula C26H31F3N2O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is 5-[[5-ethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name5-[[5-ethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
PubChem CID24863054
Molecular FormulaC26H31F3N2O4
Molecular Weight492.54 g/mol
Exact Mass492.22
IUPAC Name5-[[5-ethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCCc1cnc(Oc2ccc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)c2)c(C(F)(F)F)c1
InChIInChI=1S/C26H31F3N2O4/c1-5-17-12-21(26(27,28)29)23(30-14-17)35-19-10-11-22(20(13-19)25(33)34)31(15(2)3)24(32)18-8-6-16(4)7-9-18/h10-16,18H,5-9H2,1-4H3,(H,33,34)
InChIKeyNUNVRTJWHKPYFC-UHFFFAOYSA-N
XLogP6.72
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[5-ethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-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-[[5-ethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The IUPAC name of 5-[[5-ethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (CID 24863054) is 5-[[5-ethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.
What is the SMILES notation for 5-[[5-ethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The canonical SMILES for 5-[[5-ethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is CCc1cnc(Oc2ccc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)c2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[[5-ethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The InChIKey is NUNVRTJWHKPYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O4/c1-5-17-12-21(26(27,28)29)23(30-14-17)35-19-10-11-22(20(13-19)25(33)34)31(15(2)3)24(32)18-8-6-16(4)7-9-18/h10-16,18H,5-9H2,1-4H3,(H,33,34).
What are the key properties of 5-[[5-ethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
5-[[5-ethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid has a molecular weight of 492.54 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-ethyl-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is sourced from PubChem (CID 24863054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).