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

C35H44F5N3O5 — CID 58115844

IUPAC5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-ethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid
SMILESCCOC1CCC(N(C(=O)C2CCC(C)CC2)c2ccc(Oc3ncc(CN4CCCC(F)(F)C4)cc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C35H44F5N3O5/c1-3-47-26-11-9-25(10-12-26)43(32(44)24-7-5-22(2)6-8-24)30-14-13-27(18-28(30)33(45)46)48-31-29(35(38,39)40)17-23(19-41-31)20-42-16-4-15-34(36,37)21-42/h13-14,17-19,22,24-26H,3-12,15-16,20-21H2,1-2H3,(H,45,46)
InChIKeyDTQCHOYUCGZUDI-UHFFFAOYSA-N
MW681.74 g/mol
LogP8.33
Rot. Bonds10

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

5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-ethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid (PubChem CID 58115844) has the molecular formula C35H44F5N3O5 and a molecular weight of 681.74 g/mol. Its IUPAC name is 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-ethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-ethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid
PubChem CID58115844
Molecular FormulaC35H44F5N3O5
Molecular Weight681.74 g/mol
Exact Mass681.32
IUPAC Name5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-ethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid
SMILESCCOC1CCC(N(C(=O)C2CCC(C)CC2)c2ccc(Oc3ncc(CN4CCCC(F)(F)C4)cc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C35H44F5N3O5/c1-3-47-26-11-9-25(10-12-26)43(32(44)24-7-5-22(2)6-8-24)30-14-13-27(18-28(30)33(45)46)48-31-29(35(38,39)40)17-23(19-41-31)20-42-16-4-15-34(36,37)21-42/h13-14,17-19,22,24-26H,3-12,15-16,20-21H2,1-2H3,(H,45,46)
InChIKeyDTQCHOYUCGZUDI-UHFFFAOYSA-N
XLogP8.33
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.74
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-ethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid?
The IUPAC name of 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-ethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid (CID 58115844) is 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-ethoxycyclohexyl)-(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-ethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid?
The canonical SMILES for 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-ethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid is CCOC1CCC(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-ethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid?
The InChIKey is DTQCHOYUCGZUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F5N3O5/c1-3-47-26-11-9-25(10-12-26)43(32(44)24-7-5-22(2)6-8-24)30-14-13-27(18-28(30)33(45)46)48-31-29(35(38,39)40)17-23(19-41-31)20-42-16-4-15-34(36,37)21-42/h13-14,17-19,22,24-26H,3-12,15-16,20-21H2,1-2H3,(H,45,46).
What are the key properties of 5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-ethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid?
5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-ethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid has a molecular weight of 681.74 g/mol, XLogP of 8.33, 10 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-ethoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]benzoic acid is sourced from PubChem (CID 58115844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).