4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]-2-fluorobenzoic acid

C26H19ClF4N4O5 — CID 175461433

About 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]-2-fluorobenzoic acid

4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]-2-fluorobenzoic acid (PubChem CID 175461433) has the molecular formula C26H19ClF4N4O5 and a molecular weight of 578.91 g/mol. Its IUPAC name is 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]-2-fluorobenzoic acid
• PubChem CID: 175461433
• Molecular Formula: C26H19ClF4N4O5
• Molecular Weight: 578.91 g/mol
• Exact Mass: 578.10
• IUPAC Name: 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]-2-fluorobenzoic acid
• SMILES: CCC(C(=O)c1ccc(C(=O)O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
• InChI: InChI=1S/C26H19ClF4N4O5/c1-3-19(24(37)13-4-6-15(25(38)39)18(28)8-13)34-11-21(40-2)17(10-23(34)36)16-9-14(27)5-7-20(16)35-12-22(32-33-35)26(29,30)31/h4-12,19H,3H2,1-2H3,(H,38,39)
• InChIKey: LKUZEUODOXNLEE-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 116.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.91
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]-2-fluorobenzoic acid?

The IUPAC name of 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]-2-fluorobenzoic acid (CID 175461433) is 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]-2-fluorobenzoic acid?

The canonical SMILES for 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]-2-fluorobenzoic acid is CCC(C(=O)c1ccc(C(=O)O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O.

What is the InChIKey of 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]-2-fluorobenzoic acid?

The InChIKey is LKUZEUODOXNLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF4N4O5/c1-3-19(24(37)13-4-6-15(25(38)39)18(28)8-13)34-11-21(40-2)17(10-23(34)36)16-9-14(27)5-7-20(16)35-12-22(32-33-35)26(29,30)31/h4-12,19H,3H2,1-2H3,(H,38,39).

What are the key properties of 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]-2-fluorobenzoic acid?

4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]-2-fluorobenzoic acid has a molecular weight of 578.91 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]butanoyl]-2-fluorobenzoic acid is sourced from PubChem (CID 175461433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).