4-(4-chlorophenyl)-1-[[1-(2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-2-one

C23H20ClF4N5O3 — CID 164896592

About 4-(4-chlorophenyl)-1-[[1-(2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-2-one

4-(4-chlorophenyl)-1-[[1-(2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-2-one (PubChem CID 164896592) has the molecular formula C23H20ClF4N5O3 and a molecular weight of 525.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[[1-(2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-1-[[1-(2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-2-one
• PubChem CID: 164896592
• Molecular Formula: C23H20ClF4N5O3
• Molecular Weight: 525.89 g/mol
• Exact Mass: 525.12
• IUPAC Name: 4-(4-chlorophenyl)-1-[[1-(2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-2-one
• SMILES: C[C@H](O)c1nc(Cn2cc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccccc1F
• InChI: InChI=1S/C23H20ClF4N5O3/c1-13(34)21-29-20(30-33(21)17-5-3-2-4-16(17)25)12-31-10-18(14-6-8-15(24)9-7-14)32(22(31)36)11-19(35)23(26,27)28/h2-10,13,19,34-35H,11-12H2,1H3/t13-,19-/m0/s1
• InChIKey: RKQIHABPMGJFQH-DJJJIMSYSA-N
• XLogP: 3.71
• TPSA: 98.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.89
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[[1-(2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-2-one?

The IUPAC name of 4-(4-chlorophenyl)-1-[[1-(2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-2-one (CID 164896592) is 4-(4-chlorophenyl)-1-[[1-(2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-2-one.

What is the SMILES notation for 4-(4-chlorophenyl)-1-[[1-(2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-2-one?

The canonical SMILES for 4-(4-chlorophenyl)-1-[[1-(2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-2-one is C[C@H](O)c1nc(Cn2cc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ccccc1F.

What is the InChIKey of 4-(4-chlorophenyl)-1-[[1-(2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-2-one?

The InChIKey is RKQIHABPMGJFQH-DJJJIMSYSA-N. The full InChI is InChI=1S/C23H20ClF4N5O3/c1-13(34)21-29-20(30-33(21)17-5-3-2-4-16(17)25)12-31-10-18(14-6-8-15(24)9-7-14)32(22(31)36)11-19(35)23(26,27)28/h2-10,13,19,34-35H,11-12H2,1H3/t13-,19-/m0/s1.

What are the key properties of 4-(4-chlorophenyl)-1-[[1-(2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-2-one?

4-(4-chlorophenyl)-1-[[1-(2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-2-one has a molecular weight of 525.89 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-1-[[1-(2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]imidazol-2-one is sourced from PubChem (CID 164896592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).