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

C32H37F4N5O5 — CID 58115737

IUPAC4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(F)c(Oc3ncc(CCn4nccn4)cc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C32H37F4N5O5/c1-19-3-5-21(6-4-19)30(42)41(22-7-9-23(45-2)10-8-22)27-17-26(33)28(16-24(27)31(43)44)46-29-25(32(34,35)36)15-20(18-37-29)11-14-40-38-12-13-39-40/h12-13,15-19,21-23H,3-11,14H2,1-2H3,(H,43,44)
InChIKeyIPAAKWBFAVFRIK-UHFFFAOYSA-N
MW647.67 g/mol
LogP6.68
Rot. Bonds10

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

4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 58115737) has the molecular formula C32H37F4N5O5 and a molecular weight of 647.67 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID58115737
Molecular FormulaC32H37F4N5O5
Molecular Weight647.67 g/mol
Exact Mass647.27
IUPAC Name4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(F)c(Oc3ncc(CCn4nccn4)cc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C32H37F4N5O5/c1-19-3-5-21(6-4-19)30(42)41(22-7-9-23(45-2)10-8-22)27-17-26(33)28(16-24(27)31(43)44)46-29-25(32(34,35)36)15-20(18-37-29)11-14-40-38-12-13-39-40/h12-13,15-19,21-23H,3-11,14H2,1-2H3,(H,43,44)
InChIKeyIPAAKWBFAVFRIK-UHFFFAOYSA-N
XLogP6.68
TPSA119.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.67
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 58115737) is 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is COC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(F)c(Oc3ncc(CCn4nccn4)cc3C(F)(F)F)cc2C(=O)O)CC1.
What is the InChIKey of 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is IPAAKWBFAVFRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F4N5O5/c1-19-3-5-21(6-4-19)30(42)41(22-7-9-23(45-2)10-8-22)27-17-26(33)28(16-24(27)31(43)44)46-29-25(32(34,35)36)15-20(18-37-29)11-14-40-38-12-13-39-40/h12-13,15-19,21-23H,3-11,14H2,1-2H3,(H,43,44).
What are the key properties of 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 647.67 g/mol, XLogP of 6.68, 10 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-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58115737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).