2-[4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-1-methylpiperidin-1-ium-1-yl]acetic acid

C35H37Cl2F2N4O4S+ — CID 88936364

About 2-[4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-1-methylpiperidin-1-ium-1-yl]acetic acid

2-[4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-1-methylpiperidin-1-ium-1-yl]acetic acid (PubChem CID 88936364) has the molecular formula C35H37Cl2F2N4O4S+ and a molecular weight of 718.67 g/mol. Its IUPAC name is 2-[4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-1-methylpiperidin-1-ium-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-1-methylpiperidin-1-ium-1-yl]acetic acid
• PubChem CID: 88936364
• Molecular Formula: C35H37Cl2F2N4O4S+
• Molecular Weight: 718.67 g/mol
• Exact Mass: 717.19
• IUPAC Name: 2-[4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-1-methylpiperidin-1-ium-1-yl]acetic acid
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(C(=O)NC4CC[N+](C)(CC(=O)O)CC4)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl
• InChI: InChI=1S/C35H36Cl2F2N4O4S/c1-35(2,22-5-10-27(36)30(17-22)47-4)31-18-40-34(42(31)25-8-6-23(38)7-9-25)48-20-26-28(37)15-21(16-29(26)39)33(46)41-24-11-13-43(3,14-12-24)19-32(44)45/h5-10,15-18,24H,11-14,19-20H2,1-4H3,(H-,41,44,45,46)/p+1
• InChIKey: RKZOAWVTVHGQOA-UHFFFAOYSA-O
• XLogP: 7.51
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.67
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-1-methylpiperidin-1-ium-1-yl]acetic acid?

The IUPAC name of 2-[4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-1-methylpiperidin-1-ium-1-yl]acetic acid (CID 88936364) is 2-[4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-1-methylpiperidin-1-ium-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-1-methylpiperidin-1-ium-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-1-methylpiperidin-1-ium-1-yl]acetic acid is COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(C(=O)NC4CC[N+](C)(CC(=O)O)CC4)cc3Cl)n2-c2ccc(F)cc2)ccc1Cl.

What is the InChIKey of 2-[4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-1-methylpiperidin-1-ium-1-yl]acetic acid?

The InChIKey is RKZOAWVTVHGQOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H36Cl2F2N4O4S/c1-35(2,22-5-10-27(36)30(17-22)47-4)31-18-40-34(42(31)25-8-6-23(38)7-9-25)48-20-26-28(37)15-21(16-29(26)39)33(46)41-24-11-13-43(3,14-12-24)19-32(44)45/h5-10,15-18,24H,11-14,19-20H2,1-4H3,(H-,41,44,45,46)/p+1.

What are the key properties of 2-[4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-1-methylpiperidin-1-ium-1-yl]acetic acid?

2-[4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-1-methylpiperidin-1-ium-1-yl]acetic acid has a molecular weight of 718.67 g/mol, XLogP of 7.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-chloro-4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-5-fluorobenzoyl]amino]-1-methylpiperidin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 88936364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).