[2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate

C23H22Cl2F3N5O5 — CID 56848490

About [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate

[2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate (PubChem CID 56848490) has the molecular formula C23H22Cl2F3N5O5 and a molecular weight of 576.36 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate.

Molecular Properties

• Compound Name: [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate
• PubChem CID: 56848490
• Molecular Formula: C23H22Cl2F3N5O5
• Molecular Weight: 576.36 g/mol
• Exact Mass: 575.10
• IUPAC Name: [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate
• SMILES: NC(=O)OCC(CNC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1ccccc1Cl
• InChI: InChI=1S/C23H22Cl2F3N5O5/c24-15-7-5-13(6-8-15)20-31-33(22(37)32(20)10-18(34)23(26,27)28)11-19(35)30-9-14(12-38-21(29)36)16-3-1-2-4-17(16)25/h1-8,14,18,34H,9-12H2,(H2,29,36)(H,30,35)/t14?,18-/m0/s1
• InChIKey: HHPVBOHKYBGQSP-IBYPIGCZSA-N
• XLogP: 2.94
• TPSA: 141.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.36
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate?

The IUPAC name of [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate (CID 56848490) is [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate.

What is the SMILES notation for [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate?

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

What is the InChIKey of [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate?

The InChIKey is HHPVBOHKYBGQSP-IBYPIGCZSA-N. The full InChI is InChI=1S/C23H22Cl2F3N5O5/c24-15-7-5-13(6-8-15)20-31-33(22(37)32(20)10-18(34)23(26,27)28)11-19(35)30-9-14(12-38-21(29)36)16-3-1-2-4-17(16)25/h1-8,14,18,34H,9-12H2,(H2,29,36)(H,30,35)/t14?,18-/m0/s1.

What are the key properties of [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate?

[2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate has a molecular weight of 576.36 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate is sourced from PubChem (CID 56848490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).