N-[2-(carbamoylamino)-2-(2-chlorophenyl)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide

C22H21Cl2F3N6O4 — CID 56848555

About N-[2-(carbamoylamino)-2-(2-chlorophenyl)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide

N-[2-(carbamoylamino)-2-(2-chlorophenyl)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide (PubChem CID 56848555) has the molecular formula C22H21Cl2F3N6O4 and a molecular weight of 561.35 g/mol. Its IUPAC name is N-[2-(carbamoylamino)-2-(2-chlorophenyl)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(carbamoylamino)-2-(2-chlorophenyl)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
• PubChem CID: 56848555
• Molecular Formula: C22H21Cl2F3N6O4
• Molecular Weight: 561.35 g/mol
• Exact Mass: 560.10
• IUPAC Name: N-[2-(carbamoylamino)-2-(2-chlorophenyl)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
• SMILES: NC(=O)NC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1Cl
• InChI: InChI=1S/C22H21Cl2F3N6O4/c23-13-7-5-12(6-8-13)19-31-33(21(37)32(19)10-17(34)22(25,26)27)11-18(35)29-9-16(30-20(28)36)14-3-1-2-4-15(14)24/h1-8,16-17,34H,9-11H2,(H,29,35)(H3,28,30,36)/t16?,17-/m0/s1
• InChIKey: BDGLQVVZHIRVPK-DJNXLDHESA-N
• XLogP: 2.47
• TPSA: 144.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.35
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(carbamoylamino)-2-(2-chlorophenyl)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?

The IUPAC name of N-[2-(carbamoylamino)-2-(2-chlorophenyl)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide (CID 56848555) is N-[2-(carbamoylamino)-2-(2-chlorophenyl)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide.

What is the SMILES notation for N-[2-(carbamoylamino)-2-(2-chlorophenyl)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?

The canonical SMILES for N-[2-(carbamoylamino)-2-(2-chlorophenyl)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide is NC(=O)NC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1Cl.

What is the InChIKey of N-[2-(carbamoylamino)-2-(2-chlorophenyl)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?

The InChIKey is BDGLQVVZHIRVPK-DJNXLDHESA-N. The full InChI is InChI=1S/C22H21Cl2F3N6O4/c23-13-7-5-12(6-8-13)19-31-33(21(37)32(19)10-17(34)22(25,26)27)11-18(35)29-9-16(30-20(28)36)14-3-1-2-4-15(14)24/h1-8,16-17,34H,9-11H2,(H,29,35)(H3,28,30,36)/t16?,17-/m0/s1.

What are the key properties of N-[2-(carbamoylamino)-2-(2-chlorophenyl)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide?

N-[2-(carbamoylamino)-2-(2-chlorophenyl)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide has a molecular weight of 561.35 g/mol, XLogP of 2.47, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(carbamoylamino)-2-(2-chlorophenyl)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 56848555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).