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

C31H36F3N5O5 — CID 58115725

IUPAC2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC1CCC(N(C(=O)C2CCC(C)CC2)c2ccc(Oc3ncc(Cn4nccn4)cc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C31H36F3N5O5/c1-19-3-5-21(6-4-19)29(40)39(22-7-9-23(43-2)10-8-22)27-12-11-24(16-25(27)30(41)42)44-28-26(31(32,33)34)15-20(17-35-28)18-38-36-13-14-37-38/h11-17,19,21-23H,3-10,18H2,1-2H3,(H,41,42)
InChIKeyVBDUWLQKOFQFPK-UHFFFAOYSA-N
MW615.65 g/mol
LogP6.35
Rot. Bonds9

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

2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 58115725) has the molecular formula C31H36F3N5O5 and a molecular weight of 615.65 g/mol. Its IUPAC name is 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID58115725
Molecular FormulaC31H36F3N5O5
Molecular Weight615.65 g/mol
Exact Mass615.27
IUPAC Name2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC1CCC(N(C(=O)C2CCC(C)CC2)c2ccc(Oc3ncc(Cn4nccn4)cc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C31H36F3N5O5/c1-19-3-5-21(6-4-19)29(40)39(22-7-9-23(43-2)10-8-22)27-12-11-24(16-25(27)30(41)42)44-28-26(31(32,33)34)15-20(17-35-28)18-38-36-13-14-37-38/h11-17,19,21-23H,3-10,18H2,1-2H3,(H,41,42)
InChIKeyVBDUWLQKOFQFPK-UHFFFAOYSA-N
XLogP6.35
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.65
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 58115725) is 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is COC1CCC(N(C(=O)C2CCC(C)CC2)c2ccc(Oc3ncc(Cn4nccn4)cc3C(F)(F)F)cc2C(=O)O)CC1.
What is the InChIKey of 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is VBDUWLQKOFQFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O5/c1-19-3-5-21(6-4-19)29(40)39(22-7-9-23(43-2)10-8-22)27-12-11-24(16-25(27)30(41)42)44-28-26(31(32,33)34)15-20(17-35-28)18-38-36-13-14-37-38/h11-17,19,21-23H,3-10,18H2,1-2H3,(H,41,42).
What are the key properties of 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 615.65 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58115725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).