3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid

C36H32Cl2FN3O2 — CID 126616448

About 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid

3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 126616448) has the molecular formula C36H32Cl2FN3O2 and a molecular weight of 628.58 g/mol. Its IUPAC name is 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid
• PubChem CID: 126616448
• Molecular Formula: C36H32Cl2FN3O2
• Molecular Weight: 628.58 g/mol
• Exact Mass: 627.19
• IUPAC Name: 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid
• SMILES: O=C(O)c1cccc(CN2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)c1F
• InChI: InChI=1S/C36H32Cl2FN3O2/c37-27-11-6-22(7-12-27)33(23-8-13-28(38)14-9-23)25-10-15-31-32(20-25)42(35(40-31)24-4-5-24)29-16-18-41(19-17-29)21-26-2-1-3-30(34(26)39)36(43)44/h1-3,6-15,20,24,29,33H,4-5,16-19,21H2,(H,43,44)
• InChIKey: BAUVJTBPOFAUBX-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.58
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid?

The IUPAC name of 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid (CID 126616448) is 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid.

What is the SMILES notation for 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid?

The canonical SMILES for 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cccc(CN2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)c1F.

What is the InChIKey of 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid?

The InChIKey is BAUVJTBPOFAUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl2FN3O2/c37-27-11-6-22(7-12-27)33(23-8-13-28(38)14-9-23)25-10-15-31-32(20-25)42(35(40-31)24-4-5-24)29-16-18-41(19-17-29)21-26-2-1-3-30(34(26)39)36(43)44/h1-3,6-15,20,24,29,33H,4-5,16-19,21H2,(H,43,44).

What are the key properties of 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid?

3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 628.58 g/mol, XLogP of 9.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 126616448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).