bis[5-[2-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]methanone

C45H34Cl2F6N8OS2 — CID 161222682

About bis[5-[2-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]methanone

bis[5-[2-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 161222682) has the molecular formula C45H34Cl2F6N8OS2 and a molecular weight of 951.85 g/mol. Its IUPAC name is bis[5-[2-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: bis[5-[2-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]methanone
• PubChem CID: 161222682
• Molecular Formula: C45H34Cl2F6N8OS2
• Molecular Weight: 951.85 g/mol
• Exact Mass: 950.16
• IUPAC Name: bis[5-[2-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]methanone
• SMILES: Cc1nc(C(=O)c2nc(C)sc2-c2ccccc2N2CCCC2c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c(-c2ccccc2N2CCCC2c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)s1
• InChI: InChI=1S/C45H34Cl2F6N8OS2/c1-21-54-37(40(63-21)23-9-3-5-11-33(23)60-15-7-13-35(60)42-56-29-17-25(44(48,49)50)27(46)19-31(29)58-42)39(62)38-41(64-22(2)55-38)24-10-4-6-12-34(24)61-16-8-14-36(61)43-57-30-18-26(45(51,52)53)28(47)20-32(30)59-43/h3-6,9-12,17-20,35-36H,7-8,13-16H2,1-2H3,(H,56,58)(H,57,59)
• InChIKey: UXSNUHAKEAYIBH-UHFFFAOYSA-N
• XLogP: 13.56
• TPSA: 106.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.85
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of bis[5-[2-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]methanone?

The IUPAC name of bis[5-[2-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]methanone (CID 161222682) is bis[5-[2-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for bis[5-[2-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]methanone?

The canonical SMILES for bis[5-[2-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)c2nc(C)sc2-c2ccccc2N2CCCC2c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c(-c2ccccc2N2CCCC2c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)s1.

What is the InChIKey of bis[5-[2-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]methanone?

The InChIKey is UXSNUHAKEAYIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34Cl2F6N8OS2/c1-21-54-37(40(63-21)23-9-3-5-11-33(23)60-15-7-13-35(60)42-56-29-17-25(44(48,49)50)27(46)19-31(29)58-42)39(62)38-41(64-22(2)55-38)24-10-4-6-12-34(24)61-16-8-14-36(61)43-57-30-18-26(45(51,52)53)28(47)20-32(30)59-43/h3-6,9-12,17-20,35-36H,7-8,13-16H2,1-2H3,(H,56,58)(H,57,59).

What are the key properties of bis[5-[2-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]methanone?

bis[5-[2-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 951.85 g/mol, XLogP of 13.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis[5-[2-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]phenyl]-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 161222682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).