[(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]propyl] carbamate

C24H22ClF6N5O5 — CID 59536844

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]propyl] 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]propyl] carbamate (PubChem CID 59536844) has the molecular formula C24H22ClF6N5O5 and a molecular weight of 609.91 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]propyl] 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]propyl] carbamate
• PubChem CID: 59536844
• Molecular Formula: C24H22ClF6N5O5
• Molecular Weight: 609.91 g/mol
• Exact Mass: 609.12
• 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]propyl] carbamate
• SMILES: C[C@@](COC(N)=O)(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/C24H22ClF6N5O5/c1-22(12-41-20(32)39,14-3-2-4-15(9-14)23(26,27)28)33-18(38)11-36-21(40)35(10-17(37)24(29,30)31)19(34-36)13-5-7-16(25)8-6-13/h2-9,17,37H,10-12H2,1H3,(H2,32,39)(H,33,38)/t17-,22-/m0/s1
• InChIKey: GNNHGPCILJTOLB-JTSKRJEESA-N
• XLogP: 3.43
• TPSA: 141.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.91
LogP ≤ 5	3.43
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]propyl] 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]propyl] carbamate (CID 59536844) 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]propyl] 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]propyl] 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]propyl] carbamate is C[C@@](COC(N)=O)(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]propyl] carbamate?

The InChIKey is GNNHGPCILJTOLB-JTSKRJEESA-N. The full InChI is InChI=1S/C24H22ClF6N5O5/c1-22(12-41-20(32)39,14-3-2-4-15(9-14)23(26,27)28)33-18(38)11-36-21(40)35(10-17(37)24(29,30)31)19(34-36)13-5-7-16(25)8-6-13/h2-9,17,37H,10-12H2,1H3,(H2,32,39)(H,33,38)/t17-,22-/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]propyl] 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]propyl] carbamate has a molecular weight of 609.91 g/mol, XLogP of 3.43, 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]propyl] carbamate is sourced from PubChem (CID 59536844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).