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

C31H35F4N5O5 — CID 58115749

IUPAC4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(F)c(Oc3ncc(Cn4nccn4)cc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C31H35F4N5O5/c1-18-3-5-20(6-4-18)29(41)40(21-7-9-22(44-2)10-8-21)26-15-25(32)27(14-23(26)30(42)43)45-28-24(31(33,34)35)13-19(16-36-28)17-39-37-11-12-38-39/h11-16,18,20-22H,3-10,17H2,1-2H3,(H,42,43)
InChIKeyLIMHMSHMIXSMHF-UHFFFAOYSA-N
MW633.64 g/mol
LogP6.49
Rot. Bonds9

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

4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 58115749) has the molecular formula C31H35F4N5O5 and a molecular weight of 633.64 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID58115749
Molecular FormulaC31H35F4N5O5
Molecular Weight633.64 g/mol
Exact Mass633.26
IUPAC Name4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(F)c(Oc3ncc(Cn4nccn4)cc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C31H35F4N5O5/c1-18-3-5-20(6-4-18)29(41)40(21-7-9-22(44-2)10-8-21)26-15-25(32)27(14-23(26)30(42)43)45-28-24(31(33,34)35)13-19(16-36-28)17-39-37-11-12-38-39/h11-16,18,20-22H,3-10,17H2,1-2H3,(H,42,43)
InChIKeyLIMHMSHMIXSMHF-UHFFFAOYSA-N
XLogP6.49
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.64
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 58115749) is 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-fluoro-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)c2cc(F)c(Oc3ncc(Cn4nccn4)cc3C(F)(F)F)cc2C(=O)O)CC1.
What is the InChIKey of 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is LIMHMSHMIXSMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4N5O5/c1-18-3-5-20(6-4-18)29(41)40(21-7-9-22(44-2)10-8-21)26-15-25(32)27(14-23(26)30(42)43)45-28-24(31(33,34)35)13-19(16-36-28)17-39-37-11-12-38-39/h11-16,18,20-22H,3-10,17H2,1-2H3,(H,42,43).
What are the key properties of 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 633.64 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58115749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).