5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid

C34H42F5N3O5 — CID 58115826

IUPAC5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid
SMILESCOC1CCC(N(C(=O)C2CCC(C)CC2)c2ccc(Oc3ncc(CN4CCCC(F)(F)C4)cc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C34H42F5N3O5/c1-21-4-6-23(7-5-21)31(43)42(24-8-10-25(46-2)11-9-24)29-13-12-26(17-27(29)32(44)45)47-30-28(34(37,38)39)16-22(18-40-30)19-41-15-3-14-33(35,36)20-41/h12-13,16-18,21,23-25H,3-11,14-15,19-20H2,1-2H3,(H,44,45)
InChIKeyQEYUTBDRYZUSOB-UHFFFAOYSA-N
MW667.72 g/mol
LogP7.94
Rot. Bonds9

About 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid

5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid (PubChem CID 58115826) has the molecular formula C34H42F5N3O5 and a molecular weight of 667.72 g/mol. Its IUPAC name is 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid
PubChem CID58115826
Molecular FormulaC34H42F5N3O5
Molecular Weight667.72 g/mol
Exact Mass667.30
IUPAC Name5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid
SMILESCOC1CCC(N(C(=O)C2CCC(C)CC2)c2ccc(Oc3ncc(CN4CCCC(F)(F)C4)cc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C34H42F5N3O5/c1-21-4-6-23(7-5-21)31(43)42(24-8-10-25(46-2)11-9-24)29-13-12-26(17-27(29)32(44)45)47-30-28(34(37,38)39)16-22(18-40-30)19-41-15-3-14-33(35,36)20-41/h12-13,16-18,21,23-25H,3-11,14-15,19-20H2,1-2H3,(H,44,45)
InChIKeyQEYUTBDRYZUSOB-UHFFFAOYSA-N
XLogP7.94
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.72
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]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-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid?
The IUPAC name of 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid (CID 58115826) is 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid.
What is the SMILES notation for 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid?
The canonical SMILES for 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid is COC1CCC(N(C(=O)C2CCC(C)CC2)c2ccc(Oc3ncc(CN4CCCC(F)(F)C4)cc3C(F)(F)F)cc2C(=O)O)CC1.
What is the InChIKey of 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid?
The InChIKey is QEYUTBDRYZUSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F5N3O5/c1-21-4-6-23(7-5-21)31(43)42(24-8-10-25(46-2)11-9-24)29-13-12-26(17-27(29)32(44)45)47-30-28(34(37,38)39)16-22(18-40-30)19-41-15-3-14-33(35,36)20-41/h12-13,16-18,21,23-25H,3-11,14-15,19-20H2,1-2H3,(H,44,45).
What are the key properties of 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid?
5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid has a molecular weight of 667.72 g/mol, XLogP of 7.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid is sourced from PubChem (CID 58115826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).