1-(3-chlorophenyl)-4-[[3-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one;dihydrochloride

C29H28Cl3F3N4O2 — CID 142032322

About 1-(3-chlorophenyl)-4-[[3-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one;dihydrochloride

1-(3-chlorophenyl)-4-[[3-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one;dihydrochloride (PubChem CID 142032322) has the molecular formula C29H28Cl3F3N4O2 and a molecular weight of 627.92 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[[3-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-4-[[3-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one;dihydrochloride
• PubChem CID: 142032322
• Molecular Formula: C29H28Cl3F3N4O2
• Molecular Weight: 627.92 g/mol
• Exact Mass: 626.12
• IUPAC Name: 1-(3-chlorophenyl)-4-[[3-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one;dihydrochloride
• SMILES: COc1cc(C(F)(F)F)ccc1-c1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1.Cl.Cl
• InChI: InChI=1S/C29H26ClF3N4O2.2ClH/c1-39-27-13-22(29(31,32)33)9-10-26(27)21-7-5-20(6-8-21)16-36-19-34-15-25(36)17-35-11-12-37(28(38)18-35)24-4-2-3-23(30)14-24;;/h2-10,13-15,19H,11-12,16-18H2,1H3;2*1H
• InChIKey: VTXPAFAIEDXKQY-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.92
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[[3-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one;dihydrochloride?

The IUPAC name of 1-(3-chlorophenyl)-4-[[3-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one;dihydrochloride (CID 142032322) is 1-(3-chlorophenyl)-4-[[3-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one;dihydrochloride.

What is the SMILES notation for 1-(3-chlorophenyl)-4-[[3-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one;dihydrochloride?

The canonical SMILES for 1-(3-chlorophenyl)-4-[[3-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one;dihydrochloride is COc1cc(C(F)(F)F)ccc1-c1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1.Cl.Cl.

What is the InChIKey of 1-(3-chlorophenyl)-4-[[3-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one;dihydrochloride?

The InChIKey is VTXPAFAIEDXKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N4O2.2ClH/c1-39-27-13-22(29(31,32)33)9-10-26(27)21-7-5-20(6-8-21)16-36-19-34-15-25(36)17-35-11-12-37(28(38)18-35)24-4-2-3-23(30)14-24;;/h2-10,13-15,19H,11-12,16-18H2,1H3;2*1H.

What are the key properties of 1-(3-chlorophenyl)-4-[[3-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one;dihydrochloride?

1-(3-chlorophenyl)-4-[[3-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one;dihydrochloride has a molecular weight of 627.92 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-4-[[3-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one;dihydrochloride is sourced from PubChem (CID 142032322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).