3-[[4-[6-[(4-chlorophenyl)-(4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-4-fluorobenzoic acid

C37H34ClFN3O2- — CID 145265734

About 3-[[4-[6-[(4-chlorophenyl)-(4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-4-fluorobenzoic acid

3-[[4-[6-[(4-chlorophenyl)-(4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-4-fluorobenzoic acid (PubChem CID 145265734) has the molecular formula C37H34ClFN3O2- and a molecular weight of 607.15 g/mol. Its IUPAC name is 3-[[4-[6-[(4-chlorophenyl)-(4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-4-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[6-[(4-chlorophenyl)-(4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-4-fluorobenzoic acid
• PubChem CID: 145265734
• Molecular Formula: C37H34ClFN3O2-
• Molecular Weight: 607.15 g/mol
• Exact Mass: 606.23
• IUPAC Name: 3-[[4-[6-[(4-chlorophenyl)-(4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-4-fluorobenzoic acid
• SMILES: C=C1C=CC(C(c2ccc(Cl)cc2)c2ccc3nc(C4CC4)n(C4CCN(Cc5cc(C(=O)O)ccc5F)CC4)c3c2)=C[CH-]1
• InChI: InChI=1S/C37H34ClFN3O2/c1-23-2-4-24(5-3-23)35(25-8-12-30(38)13-9-25)27-11-15-33-34(21-27)42(36(40-33)26-6-7-26)31-16-18-41(19-17-31)22-29-20-28(37(43)44)10-14-32(29)39/h2-5,8-15,20-21,26,31,35H,1,6-7,16-19,22H2,(H,43,44)/q-1
• InChIKey: RJWJYFPVIHZMRM-UHFFFAOYSA-N
• XLogP: 8.63
• 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	607.15
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-[(4-chlorophenyl)-(4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-4-fluorobenzoic acid?

The IUPAC name of 3-[[4-[6-[(4-chlorophenyl)-(4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-4-fluorobenzoic acid (CID 145265734) is 3-[[4-[6-[(4-chlorophenyl)-(4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-4-fluorobenzoic acid.

What is the SMILES notation for 3-[[4-[6-[(4-chlorophenyl)-(4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-4-fluorobenzoic acid?

The canonical SMILES for 3-[[4-[6-[(4-chlorophenyl)-(4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-4-fluorobenzoic acid is C=C1C=CC(C(c2ccc(Cl)cc2)c2ccc3nc(C4CC4)n(C4CCN(Cc5cc(C(=O)O)ccc5F)CC4)c3c2)=C[CH-]1.

What is the InChIKey of 3-[[4-[6-[(4-chlorophenyl)-(4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-4-fluorobenzoic acid?

The InChIKey is RJWJYFPVIHZMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClFN3O2/c1-23-2-4-24(5-3-23)35(25-8-12-30(38)13-9-25)27-11-15-33-34(21-27)42(36(40-33)26-6-7-26)31-16-18-41(19-17-31)22-29-20-28(37(43)44)10-14-32(29)39/h2-5,8-15,20-21,26,31,35H,1,6-7,16-19,22H2,(H,43,44)/q-1.

What are the key properties of 3-[[4-[6-[(4-chlorophenyl)-(4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-4-fluorobenzoic acid?

3-[[4-[6-[(4-chlorophenyl)-(4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-4-fluorobenzoic acid has a molecular weight of 607.15 g/mol, XLogP of 8.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[6-[(4-chlorophenyl)-(4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 145265734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).