[1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]piperidin-4-yl]-trimethylazanium

C35H39Cl2F2N4O2S+ — CID 53252222

About [1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]piperidin-4-yl]-trimethylazanium

[1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]piperidin-4-yl]-trimethylazanium (PubChem CID 53252222) has the molecular formula C35H39Cl2F2N4O2S+ and a molecular weight of 688.69 g/mol. Its IUPAC name is [1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]piperidin-4-yl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]piperidin-4-yl]-trimethylazanium
• PubChem CID: 53252222
• Molecular Formula: C35H39Cl2F2N4O2S+
• Molecular Weight: 688.69 g/mol
• Exact Mass: 687.21
• IUPAC Name: [1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]piperidin-4-yl]-trimethylazanium
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(C(=O)N4CCC([N+](C)(C)C)CC4)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl
• InChI: InChI=1S/C35H39Cl2F2N4O2S/c1-35(2,23-7-12-28(36)31(19-23)45-6)32-20-40-34(42(32)25-10-8-24(38)9-11-25)46-21-27-29(37)17-22(18-30(27)39)33(44)41-15-13-26(14-16-41)43(3,4)5/h7-12,17-20,26H,13-16,21H2,1-6H3/q+1
• InChIKey: DXYUPXFFTPBMCF-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 47.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.69
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]piperidin-4-yl]-trimethylazanium?

The IUPAC name of [1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]piperidin-4-yl]-trimethylazanium (CID 53252222) is [1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]piperidin-4-yl]-trimethylazanium.

What is the SMILES notation for [1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]piperidin-4-yl]-trimethylazanium?

The canonical SMILES for [1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]piperidin-4-yl]-trimethylazanium is COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(C(=O)N4CCC([N+](C)(C)C)CC4)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl.

What is the InChIKey of [1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]piperidin-4-yl]-trimethylazanium?

The InChIKey is DXYUPXFFTPBMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2F2N4O2S/c1-35(2,23-7-12-28(36)31(19-23)45-6)32-20-40-34(42(32)25-10-8-24(38)9-11-25)46-21-27-29(37)17-22(18-30(27)39)33(44)41-15-13-26(14-16-41)43(3,4)5/h7-12,17-20,26H,13-16,21H2,1-6H3/q+1.

What are the key properties of [1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]piperidin-4-yl]-trimethylazanium?

[1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]piperidin-4-yl]-trimethylazanium has a molecular weight of 688.69 g/mol, XLogP of 8.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]piperidin-4-yl]-trimethylazanium is sourced from PubChem (CID 53252222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).