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

C23H20ClF6N5O5 — CID 72725085

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

[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]ethyl] carbamate (PubChem CID 72725085) has the molecular formula C23H20ClF6N5O5 and a molecular weight of 595.88 g/mol. Its IUPAC name is [(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]ethyl] carbamate.

Molecular Properties

• Compound Name: [(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]ethyl] carbamate
• PubChem CID: 72725085
• Molecular Formula: C23H20ClF6N5O5
• Molecular Weight: 595.88 g/mol
• Exact Mass: 595.11
• IUPAC Name: [(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]ethyl] carbamate
• SMILES: NC(=O)OC[C@H](NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H20ClF6N5O5/c24-15-6-4-12(5-7-15)19-33-35(21(39)34(19)9-17(36)23(28,29)30)10-18(37)32-16(11-40-20(31)38)13-2-1-3-14(8-13)22(25,26)27/h1-8,16-17,36H,9-11H2,(H2,31,38)(H,32,37)/t16-,17-/m0/s1
• InChIKey: JYRCFPAYSZZCBP-IRXDYDNUSA-N
• XLogP: 3.26
• TPSA: 141.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.88
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]ethyl] carbamate (CID 72725085) is [(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]ethyl] carbamate.

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

The canonical SMILES for [(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]ethyl] carbamate is NC(=O)OC[C@H](NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O)c1cccc(C(F)(F)F)c1.

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

The InChIKey is JYRCFPAYSZZCBP-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H20ClF6N5O5/c24-15-6-4-12(5-7-15)19-33-35(21(39)34(19)9-17(36)23(28,29)30)10-18(37)32-16(11-40-20(31)38)13-2-1-3-14(8-13)22(25,26)27/h1-8,16-17,36H,9-11H2,(H2,31,38)(H,32,37)/t16-,17-/m0/s1.

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

[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]ethyl] carbamate has a molecular weight of 595.88 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]ethyl] carbamate is sourced from PubChem (CID 72725085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).