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

C35H39F4N3O5 — CID 58115655

IUPAC4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(2-pyridin-2-ylethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(F)c(Oc3ncc(CCc4ccccn4)cc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C35H39F4N3O5/c1-21-6-9-23(10-7-21)33(43)42(25-12-14-26(46-2)15-13-25)30-19-29(36)31(18-27(30)34(44)45)47-32-28(35(37,38)39)17-22(20-41-32)8-11-24-5-3-4-16-40-24/h3-5,16-21,23,25-26H,6-15H2,1-2H3,(H,44,45)
InChIKeySIVUZKQISYMEOP-UHFFFAOYSA-N
MW657.71 g/mol
LogP8.03
Rot. Bonds10

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

4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(2-pyridin-2-ylethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 58115655) has the molecular formula C35H39F4N3O5 and a molecular weight of 657.71 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(2-pyridin-2-ylethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(2-pyridin-2-ylethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID58115655
Molecular FormulaC35H39F4N3O5
Molecular Weight657.71 g/mol
Exact Mass657.28
IUPAC Name4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(2-pyridin-2-ylethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCOC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(F)c(Oc3ncc(CCc4ccccn4)cc3C(F)(F)F)cc2C(=O)O)CC1
InChIInChI=1S/C35H39F4N3O5/c1-21-6-9-23(10-7-21)33(43)42(25-12-14-26(46-2)15-13-25)30-19-29(36)31(18-27(30)34(44)45)47-32-28(35(37,38)39)17-22(20-41-32)8-11-24-5-3-4-16-40-24/h3-5,16-21,23,25-26H,6-15H2,1-2H3,(H,44,45)
InChIKeySIVUZKQISYMEOP-UHFFFAOYSA-N
XLogP8.03
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.71
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(2-pyridin-2-ylethyl)-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-pyridin-2-ylethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(2-pyridin-2-ylethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 58115655) is 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(2-pyridin-2-ylethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(2-pyridin-2-ylethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(2-pyridin-2-ylethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is COC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(F)c(Oc3ncc(CCc4ccccn4)cc3C(F)(F)F)cc2C(=O)O)CC1.
What is the InChIKey of 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(2-pyridin-2-ylethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is SIVUZKQISYMEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F4N3O5/c1-21-6-9-23(10-7-21)33(43)42(25-12-14-26(46-2)15-13-25)30-19-29(36)31(18-27(30)34(44)45)47-32-28(35(37,38)39)17-22(20-41-32)8-11-24-5-3-4-16-40-24/h3-5,16-21,23,25-26H,6-15H2,1-2H3,(H,44,45).
What are the key properties of 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(2-pyridin-2-ylethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(2-pyridin-2-ylethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 657.71 g/mol, XLogP of 8.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methoxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(2-pyridin-2-ylethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58115655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).