N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide

C27H20ClF7N4O2 — CID 58011748

About N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide (PubChem CID 58011748) has the molecular formula C27H20ClF7N4O2 and a molecular weight of 600.92 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide
• PubChem CID: 58011748
• Molecular Formula: C27H20ClF7N4O2
• Molecular Weight: 600.92 g/mol
• Exact Mass: 600.12
• IUPAC Name: N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide
• SMILES: O=C(Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H20ClF7N4O2/c28-21-7-5-17(6-8-21)24-37-39(25(41)38(24)14-18-3-1-2-4-22(18)29)15-23(40)36-10-9-16-11-19(26(30,31)32)13-20(12-16)27(33,34)35/h1-8,11-13H,9-10,14-15H2,(H,36,40)
• InChIKey: TVWMKUGPIVXNTF-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.92
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide?

The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide (CID 58011748) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide.

What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide?

The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide?

The InChIKey is TVWMKUGPIVXNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF7N4O2/c28-21-7-5-17(6-8-21)24-37-39(25(41)38(24)14-18-3-1-2-4-22(18)29)15-23(40)36-10-9-16-11-19(26(30,31)32)13-20(12-16)27(33,34)35/h1-8,11-13H,9-10,14-15H2,(H,36,40).

What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide?

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide has a molecular weight of 600.92 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 58011748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).