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

C22H19Cl2F3N6O3 — CID 175297107

About 4-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-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-(3-chloro-2-pyridinyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one (PubChem CID 175297107) has the molecular formula C22H19Cl2F3N6O3 and a molecular weight of 543.33 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-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-(3-chloro-2-pyridinyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one
• PubChem CID: 175297107
• Molecular Formula: C22H19Cl2F3N6O3
• Molecular Weight: 543.33 g/mol
• Exact Mass: 542.08
• IUPAC Name: 4-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-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-c1ncccc1Cl
• InChI: InChI=1S/C22H19Cl2F3N6O3/c1-12(34)19-29-18(30-33(19)20-15(24)3-2-8-28-20)11-31-9-16(13-4-6-14(23)7-5-13)32(21(31)36)10-17(35)22(25,26)27/h2-9,12,17,34-35H,10-11H2,1H3/t12-,17?/m0/s1
• InChIKey: ZTOZVMNFBUUTGN-WHUIICBVSA-N
• XLogP: 3.62
• TPSA: 110.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.33
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-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-(3-chloro-2-pyridinyl)-5-[(1S)-1-hydroxyethyl]-1,2,4-triazol-3-yl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-2-one (CID 175297107) is 4-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-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-(3-chloro-2-pyridinyl)-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-(3-chloro-2-pyridinyl)-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-c1ncccc1Cl.

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

The InChIKey is ZTOZVMNFBUUTGN-WHUIICBVSA-N. The full InChI is InChI=1S/C22H19Cl2F3N6O3/c1-12(34)19-29-18(30-33(19)20-15(24)3-2-8-28-20)11-31-9-16(13-4-6-14(23)7-5-13)32(21(31)36)10-17(35)22(25,26)27/h2-9,12,17,34-35H,10-11H2,1H3/t12-,17?/m0/s1.

What are the key properties of 4-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-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-(3-chloro-2-pyridinyl)-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 543.33 g/mol, XLogP of 3.62, 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-[[1-(3-chloro-2-pyridinyl)-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 175297107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).