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

C36H44F5N3O5 — CID 58115747

IUPAC2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncc(CN4CCCC(F)(F)C4)cc3C(F)(F)F)cc2C(=O)O)C2CCC(OC3CC3)CC2)CC1
InChIInChI=1S/C36H44F5N3O5/c1-22-3-5-24(6-4-22)33(45)44(25-7-9-26(10-8-25)48-27-11-12-27)31-14-13-28(18-29(31)34(46)47)49-32-30(36(39,40)41)17-23(19-42-32)20-43-16-2-15-35(37,38)21-43/h13-14,17-19,22,24-27H,2-12,15-16,20-21H2,1H3,(H,46,47)
InChIKeyXIEPTHUGCWCNQN-UHFFFAOYSA-N
MW693.75 g/mol
LogP8.47
Rot. Bonds10

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

2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 58115747) has the molecular formula C36H44F5N3O5 and a molecular weight of 693.75 g/mol. Its IUPAC name is 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID58115747
Molecular FormulaC36H44F5N3O5
Molecular Weight693.75 g/mol
Exact Mass693.32
IUPAC Name2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2ccc(Oc3ncc(CN4CCCC(F)(F)C4)cc3C(F)(F)F)cc2C(=O)O)C2CCC(OC3CC3)CC2)CC1
InChIInChI=1S/C36H44F5N3O5/c1-22-3-5-24(6-4-22)33(45)44(25-7-9-26(10-8-25)48-27-11-12-27)31-14-13-28(18-29(31)34(46)47)49-32-30(36(39,40)41)17-23(19-42-32)20-43-16-2-15-35(37,38)21-43/h13-14,17-19,22,24-27H,2-12,15-16,20-21H2,1H3,(H,46,47)
InChIKeyXIEPTHUGCWCNQN-UHFFFAOYSA-N
XLogP8.47
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.75
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 58115747) is 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC1CCC(C(=O)N(c2ccc(Oc3ncc(CN4CCCC(F)(F)C4)cc3C(F)(F)F)cc2C(=O)O)C2CCC(OC3CC3)CC2)CC1.
What is the InChIKey of 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is XIEPTHUGCWCNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F5N3O5/c1-22-3-5-24(6-4-22)33(45)44(25-7-9-26(10-8-25)48-27-11-12-27)31-14-13-28(18-29(31)34(46)47)49-32-30(36(39,40)41)17-23(19-42-32)20-43-16-2-15-35(37,38)21-43/h13-14,17-19,22,24-27H,2-12,15-16,20-21H2,1H3,(H,46,47).
What are the key properties of 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 693.75 g/mol, XLogP of 8.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyloxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(3,3-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58115747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).