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

C23H20ClF6N5O4 — CID 87103465

About [2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-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]-2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid (PubChem CID 87103465) has the molecular formula C23H20ClF6N5O4 and a molecular weight of 579.89 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]-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]-2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
• PubChem CID: 87103465
• Molecular Formula: C23H20ClF6N5O4
• Molecular Weight: 579.89 g/mol
• Exact Mass: 579.11
• IUPAC Name: [2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
• SMILES: O=C(O)NCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H20ClF6N5O4/c24-14-7-5-13(6-8-14)19-33-35(21(39)34(19)10-9-22(25,26)27)12-18(36)32-17(11-31-20(37)38)15-3-1-2-4-16(15)23(28,29)30/h1-8,17,31H,9-12H2,(H,32,36)(H,37,38)
• InChIKey: MXFIASLQUNYTAB-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 118.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.89
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
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]-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]-2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid (CID 87103465) is [2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-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]-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]-2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid is O=C(O)NCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)c1ccccc1C(F)(F)F.

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]-2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid?

The InChIKey is MXFIASLQUNYTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF6N5O4/c24-14-7-5-13(6-8-14)19-33-35(21(39)34(19)10-9-22(25,26)27)12-18(36)32-17(11-31-20(37)38)15-3-1-2-4-16(15)23(28,29)30/h1-8,17,31H,9-12H2,(H,32,36)(H,37,38).

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]-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]-2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid has a molecular weight of 579.89 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 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]-2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 87103465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).