(2S)-2-[[2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid

C27H21ClF4N4O4 — CID 69074116

About (2S)-2-[[2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-[[2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 69074116) has the molecular formula C27H21ClF4N4O4 and a molecular weight of 576.93 g/mol. Its IUPAC name is (2S)-2-[[2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
• PubChem CID: 69074116
• Molecular Formula: C27H21ClF4N4O4
• Molecular Weight: 576.93 g/mol
• Exact Mass: 576.12
• IUPAC Name: (2S)-2-[[2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
• SMILES: O=C(Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)N[C@@H](Cc1ccccc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C27H21ClF4N4O4/c28-19-11-9-16(10-12-19)24-34-36(26(40)35(24)14-18-6-2-4-8-21(18)29)15-23(37)33-22(25(38)39)13-17-5-1-3-7-20(17)27(30,31)32/h1-12,22H,13-15H2,(H,33,37)(H,38,39)/t22-/m0/s1
• InChIKey: NRRSTSOTVSRIST-QFIPXVFZSA-N
• XLogP: 4.38
• TPSA: 106.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.93
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid (CID 69074116) is (2S)-2-[[2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid is O=C(Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)N[C@@H](Cc1ccccc1C(F)(F)F)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?

The InChIKey is NRRSTSOTVSRIST-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H21ClF4N4O4/c28-19-11-9-16(10-12-19)24-34-36(26(40)35(24)14-18-6-2-4-8-21(18)29)15-23(37)33-22(25(38)39)13-17-5-1-3-7-20(17)27(30,31)32/h1-12,22H,13-15H2,(H,33,37)(H,38,39)/t22-/m0/s1.

What are the key properties of (2S)-2-[[2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?

(2S)-2-[[2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 576.93 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 69074116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).