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

C23H19ClF5N5O3 — CID 175297051

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

4-(4-chlorophenyl)-1-[[1-(2,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one (PubChem CID 175297051) has the molecular formula C23H19ClF5N5O3 and a molecular weight of 543.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[[1-(2,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-1-[[1-(2,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one
• PubChem CID: 175297051
• Molecular Formula: C23H19ClF5N5O3
• Molecular Weight: 543.88 g/mol
• Exact Mass: 543.11
• IUPAC Name: 4-(4-chlorophenyl)-1-[[1-(2,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-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(F)cc1F
• InChI: InChI=1S/C23H19ClF5N5O3/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: KGOMGAJINOXRLO-HSLMYDHPSA-N
• XLogP: 3.85
• 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	543.88
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(4-chlorophenyl)-1-[[1-(2,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one (CID 175297051) is 4-(4-chlorophenyl)-1-[[1-(2,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one.

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

The canonical SMILES for 4-(4-chlorophenyl)-1-[[1-(2,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-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(F)cc1F.

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

The InChIKey is KGOMGAJINOXRLO-HSLMYDHPSA-N. The full InChI is InChI=1S/C23H19ClF5N5O3/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 4-(4-chlorophenyl)-1-[[1-(2,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one?

4-(4-chlorophenyl)-1-[[1-(2,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one has a molecular weight of 543.88 g/mol, XLogP of 3.85, 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-(2,4-difluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one is sourced from PubChem (CID 175297051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).