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

C28H29F4N5O4 — CID 25185891

IUPAC2-[cyclobutyl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(Cn4nccn4)cc3C(F)(F)F)cc2C(=O)O)C2CCC2)CC1
InChIInChI=1S/C28H29F4N5O4/c1-16-5-7-18(8-6-16)26(38)37(19-3-2-4-19)23-13-22(29)24(12-20(23)27(39)40)41-25-21(28(30,31)32)11-17(14-33-25)15-36-34-9-10-35-36/h9-14,16,18-19H,2-8,15H2,1H3,(H,39,40)
InChIKeySNQRBXISVSLQQC-UHFFFAOYSA-N
MW575.56 g/mol
LogP6.08
Rot. Bonds8

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

2-[cyclobutyl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 25185891) has the molecular formula C28H29F4N5O4 and a molecular weight of 575.56 g/mol. Its IUPAC name is 2-[cyclobutyl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name2-[cyclobutyl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID25185891
Molecular FormulaC28H29F4N5O4
Molecular Weight575.56 g/mol
Exact Mass575.22
IUPAC Name2-[cyclobutyl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(Cn4nccn4)cc3C(F)(F)F)cc2C(=O)O)C2CCC2)CC1
InChIInChI=1S/C28H29F4N5O4/c1-16-5-7-18(8-6-16)26(38)37(19-3-2-4-19)23-13-22(29)24(12-20(23)27(39)40)41-25-21(28(30,31)32)11-17(14-33-25)15-36-34-9-10-35-36/h9-14,16,18-19H,2-8,15H2,1H3,(H,39,40)
InChIKeySNQRBXISVSLQQC-UHFFFAOYSA-N
XLogP6.08
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.56
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 24862978
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-4-pyridyl]oxy]benzoic acid
CID 49772599
4-fluoro-2-[[(1S)-2-methoxy-1-methyl-ethyl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 58115755
4-Fluoro-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 59569091
methyl 2-(((3R,6R)-1-(2-(2H-1,2,3-triazol-2-yl)benzoyl)-6-methylpiperidin-3-yl)oxy)isonicotinate
CID 76900605
[2-[(5-Fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 90411503
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 25124830
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 25125517
3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzoic acid
CID 25123509
[6-[(5-Fluoro-2-pyridinyl)oxymethyl]-2-methylazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46199306
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-(hydroxymethyl)-2-(triazol-2-yl)phenyl]methanone
CID 59396056
US9556145, example 3
CID 76900607

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutyl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[cyclobutyl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 25185891) is 2-[cyclobutyl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[cyclobutyl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[cyclobutyl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(Cn4nccn4)cc3C(F)(F)F)cc2C(=O)O)C2CCC2)CC1.
What is the InChIKey of 2-[cyclobutyl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is SNQRBXISVSLQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N5O4/c1-16-5-7-18(8-6-16)26(38)37(19-3-2-4-19)23-13-22(29)24(12-20(23)27(39)40)41-25-21(28(30,31)32)11-17(14-33-25)15-36-34-9-10-35-36/h9-14,16,18-19H,2-8,15H2,1H3,(H,39,40).
What are the key properties of 2-[cyclobutyl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[cyclobutyl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 575.56 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutyl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 25185891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).