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

C23H19Cl2F4N5O3 — CID 175296976

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

1-[[1-(4-chloro-2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(4-chlorophenyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one (PubChem CID 175296976) has the molecular formula C23H19Cl2F4N5O3 and a molecular weight of 560.34 g/mol. Its IUPAC name is 1-[[1-(4-chloro-2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(4-chlorophenyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one.

Molecular Properties

• Compound Name: 1-[[1-(4-chloro-2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(4-chlorophenyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one
• PubChem CID: 175296976
• Molecular Formula: C23H19Cl2F4N5O3
• Molecular Weight: 560.34 g/mol
• Exact Mass: 559.08
• IUPAC Name: 1-[[1-(4-chloro-2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(4-chlorophenyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one
• SMILES: C[C@H](O)c1nc(Cn2cc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1ccc(Cl)cc1F
• InChI: InChI=1S/C23H19Cl2F4N5O3/c1-12(35)21-30-20(31-34(21)17-7-6-15(25)8-16(17)26)11-32-9-18(13-2-4-14(24)5-3-13)33(22(32)37)10-19(36)23(27,28)29/h2-9,12,19,35-36H,10-11H2,1H3/t12-,19?/m0/s1
• InChIKey: NMFLMUOESAVLMP-HSLMYDHPSA-N
• XLogP: 4.37
• TPSA: 98.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.34
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[1-(4-chloro-2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(4-chlorophenyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one (CID 175296976) is 1-[[1-(4-chloro-2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(4-chlorophenyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one.

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

The canonical SMILES for 1-[[1-(4-chloro-2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(4-chlorophenyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one is C[C@H](O)c1nc(Cn2cc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1ccc(Cl)cc1F.

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

The InChIKey is NMFLMUOESAVLMP-HSLMYDHPSA-N. The full InChI is InChI=1S/C23H19Cl2F4N5O3/c1-12(35)21-30-20(31-34(21)17-7-6-15(25)8-16(17)26)11-32-9-18(13-2-4-14(24)5-3-13)33(22(32)37)10-19(36)23(27,28)29/h2-9,12,19,35-36H,10-11H2,1H3/t12-,19?/m0/s1.

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

1-[[1-(4-chloro-2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(4-chlorophenyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one has a molecular weight of 560.34 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(4-chloro-2-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-4-(4-chlorophenyl)-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one is sourced from PubChem (CID 175296976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).