2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(6-methyl-2-pyridinyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C35H40F3N3O5 — CID 58115847

IUPAC2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(6-methyl-2-pyridinyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC1CCC(N(C(=O)C2CCC(C)CC2)c2ccc(Oc3ncc(Cc4cccc(C)n4)cc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C35H40F3N3O5/c1-21-7-9-24(10-8-21)33(42)41(26-11-13-27(45-3)14-12-26)31-16-15-28(19-29(31)34(43)44)46-32-30(35(36,37)38)18-23(20-39-32)17-25-6-4-5-22(2)40-25/h4-6,15-16,18-21,24,26-27H,7-14,17H2,1-3H3,(H,43,44)
InChIKeyVNBRQNMSFOXTEV-UHFFFAOYSA-N
MW639.72 g/mol
LogP8.00
Rot. Bonds9

About 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(6-methyl-2-pyridinyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(6-methyl-2-pyridinyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 58115847) has the molecular formula C35H40F3N3O5 and a molecular weight of 639.72 g/mol. Its IUPAC name is 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(6-methyl-2-pyridinyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(6-methyl-2-pyridinyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID58115847
Molecular FormulaC35H40F3N3O5
Molecular Weight639.72 g/mol
Exact Mass639.29
IUPAC Name2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(6-methyl-2-pyridinyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC1CCC(N(C(=O)C2CCC(C)CC2)c2ccc(Oc3ncc(Cc4cccc(C)n4)cc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C35H40F3N3O5/c1-21-7-9-24(10-8-21)33(42)41(26-11-13-27(45-3)14-12-26)31-16-15-28(19-29(31)34(43)44)46-32-30(35(36,37)38)18-23(20-39-32)17-25-6-4-5-22(2)40-25/h4-6,15-16,18-21,24,26-27H,7-14,17H2,1-3H3,(H,43,44)
InChIKeyVNBRQNMSFOXTEV-UHFFFAOYSA-N
XLogP8.00
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(6-methyl-2-pyridinyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(6-methyl-2-pyridinyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 58115847) is 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(6-methyl-2-pyridinyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(6-methyl-2-pyridinyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(6-methyl-2-pyridinyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is COC1CCC(N(C(=O)C2CCC(C)CC2)c2ccc(Oc3ncc(Cc4cccc(C)n4)cc3C(F)(F)F)cc2C(=O)O)CC1.
What is the InChIKey of 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(6-methyl-2-pyridinyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is VNBRQNMSFOXTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N3O5/c1-21-7-9-24(10-8-21)33(42)41(26-11-13-27(45-3)14-12-26)31-16-15-28(19-29(31)34(43)44)46-32-30(35(36,37)38)18-23(20-39-32)17-25-6-4-5-22(2)40-25/h4-6,15-16,18-21,24,26-27H,7-14,17H2,1-3H3,(H,43,44).
What are the key properties of 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(6-methyl-2-pyridinyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(6-methyl-2-pyridinyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 639.72 g/mol, XLogP of 8.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[(6-methyl-2-pyridinyl)methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58115847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).