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

C22H20ClF3N6O3 — CID 175297034

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

4-(4-chlorophenyl)-1-[[5-[(1S)-1-hydroxyethyl]-1-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one (PubChem CID 175297034) has the molecular formula C22H20ClF3N6O3 and a molecular weight of 508.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[[5-[(1S)-1-hydroxyethyl]-1-pyridin-4-yl-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-[[5-[(1S)-1-hydroxyethyl]-1-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one
• PubChem CID: 175297034
• Molecular Formula: C22H20ClF3N6O3
• Molecular Weight: 508.89 g/mol
• Exact Mass: 508.12
• IUPAC Name: 4-(4-chlorophenyl)-1-[[5-[(1S)-1-hydroxyethyl]-1-pyridin-4-yl-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-c1ccncc1
• InChI: InChI=1S/C22H20ClF3N6O3/c1-13(33)20-28-19(29-32(20)16-6-8-27-9-7-16)12-30-10-17(14-2-4-15(23)5-3-14)31(21(30)35)11-18(34)22(24,25)26/h2-10,13,18,33-34H,11-12H2,1H3/t13-,18?/m0/s1
• InChIKey: YRQVEARYAYCUJX-FVRDMJKUSA-N
• XLogP: 2.97
• TPSA: 110.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.89
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[[5-[(1S)-1-hydroxyethyl]-1-pyridin-4-yl-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-[[5-[(1S)-1-hydroxyethyl]-1-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one (CID 175297034) is 4-(4-chlorophenyl)-1-[[5-[(1S)-1-hydroxyethyl]-1-pyridin-4-yl-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-[[5-[(1S)-1-hydroxyethyl]-1-pyridin-4-yl-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-[[5-[(1S)-1-hydroxyethyl]-1-pyridin-4-yl-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-c1ccncc1.

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

The InChIKey is YRQVEARYAYCUJX-FVRDMJKUSA-N. The full InChI is InChI=1S/C22H20ClF3N6O3/c1-13(33)20-28-19(29-32(20)16-6-8-27-9-7-16)12-30-10-17(14-2-4-15(23)5-3-14)31(21(30)35)11-18(34)22(24,25)26/h2-10,13,18,33-34H,11-12H2,1H3/t13-,18?/m0/s1.

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

4-(4-chlorophenyl)-1-[[5-[(1S)-1-hydroxyethyl]-1-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one has a molecular weight of 508.89 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-1-[[5-[(1S)-1-hydroxyethyl]-1-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one is sourced from PubChem (CID 175297034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).