1-[3-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine

C32H33ClF3N5S — CID 126503302

About 1-[3-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine

1-[3-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine (PubChem CID 126503302) has the molecular formula C32H33ClF3N5S and a molecular weight of 612.17 g/mol. Its IUPAC name is 1-[3-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[3-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine
• PubChem CID: 126503302
• Molecular Formula: C32H33ClF3N5S
• Molecular Weight: 612.17 g/mol
• Exact Mass: 611.21
• IUPAC Name: 1-[3-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine
• SMILES: C/N=C(\N)NCCCc1cc(F)c(CSc2nc3c(n2-c2ccc(F)cc2)C(c2ccc(Cl)c(C)c2)CCC3)c(F)c1
• InChI: InChI=1S/C32H33ClF3N5S/c1-19-15-21(8-13-26(19)33)24-6-3-7-29-30(24)41(23-11-9-22(34)10-12-23)32(40-29)42-18-25-27(35)16-20(17-28(25)36)5-4-14-39-31(37)38-2/h8-13,15-17,24H,3-7,14,18H2,1-2H3,(H3,37,38,39)
• InChIKey: PMIZFIUFVYIJCS-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 68.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.17
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine?

The IUPAC name of 1-[3-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine (CID 126503302) is 1-[3-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine.

What is the SMILES notation for 1-[3-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine?

The canonical SMILES for 1-[3-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine is C/N=C(\N)NCCCc1cc(F)c(CSc2nc3c(n2-c2ccc(F)cc2)C(c2ccc(Cl)c(C)c2)CCC3)c(F)c1.

What is the InChIKey of 1-[3-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine?

The InChIKey is PMIZFIUFVYIJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF3N5S/c1-19-15-21(8-13-26(19)33)24-6-3-7-29-30(24)41(23-11-9-22(34)10-12-23)32(40-29)42-18-25-27(35)16-20(17-28(25)36)5-4-14-39-31(37)38-2/h8-13,15-17,24H,3-7,14,18H2,1-2H3,(H3,37,38,39).

What are the key properties of 1-[3-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine?

1-[3-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine has a molecular weight of 612.17 g/mol, XLogP of 7.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]propyl]-2-methylguanidine is sourced from PubChem (CID 126503302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).