2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl-[2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid

C25H24ClF6N5O4 — CID 87103597

About 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl-[2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid

2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl-[2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid (PubChem CID 87103597) has the molecular formula C25H24ClF6N5O4 and a molecular weight of 607.94 g/mol. Its IUPAC name is 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl-[2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl-[2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
• PubChem CID: 87103597
• Molecular Formula: C25H24ClF6N5O4
• Molecular Weight: 607.94 g/mol
• Exact Mass: 607.14
• IUPAC Name: 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl-[2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
• SMILES: O=C(Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)NCCN(CCc1ccccc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C25H24ClF6N5O4/c26-18-7-5-17(6-8-18)21-34-37(22(39)36(21)13-10-24(27,28)29)15-20(38)33-11-14-35(23(40)41)12-9-16-3-1-2-4-19(16)25(30,31)32/h1-8H,9-15H2,(H,33,38)(H,40,41)
• InChIKey: XFLJXQWAIGDQOI-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 109.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.94
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl-[2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?

The IUPAC name of 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl-[2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid (CID 87103597) is 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl-[2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid.

What is the SMILES notation for 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl-[2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?

The canonical SMILES for 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl-[2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid is O=C(Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)NCCN(CCc1ccccc1C(F)(F)F)C(=O)O.

What is the InChIKey of 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl-[2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?

The InChIKey is XFLJXQWAIGDQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF6N5O4/c26-18-7-5-17(6-8-18)21-34-37(22(39)36(21)13-10-24(27,28)29)15-20(38)33-11-14-35(23(40)41)12-9-16-3-1-2-4-19(16)25(30,31)32/h1-8H,9-15H2,(H,33,38)(H,40,41).

What are the key properties of 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl-[2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?

2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl-[2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid has a molecular weight of 607.94 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl-[2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 87103597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).