[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

C24H20F4N4O2S — CID 118127853

About [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 118127853) has the molecular formula C24H20F4N4O2S and a molecular weight of 504.51 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 118127853
• Molecular Formula: C24H20F4N4O2S
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.12
• IUPAC Name: [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
• SMILES: Cc1nc(C(=O)N2CCCC2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C24H20F4N4O2S/c1-13-29-19(20(35-13)14-4-6-15(25)7-5-14)21(33)32-11-3-10-23(32,2)22-30-17-9-8-16(12-18(17)31-22)34-24(26,27)28/h4-9,12H,3,10-11H2,1-2H3,(H,30,31)
• InChIKey: MQNKLBDKKXJIME-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 118127853) is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

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

The canonical SMILES for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is Cc1nc(C(=O)N2CCCC2(C)c2nc3ccc(OC(F)(F)F)cc3[nH]2)c(-c2ccc(F)cc2)s1.

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

The InChIKey is MQNKLBDKKXJIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O2S/c1-13-29-19(20(35-13)14-4-6-15(25)7-5-14)21(33)32-11-3-10-23(32,2)22-30-17-9-8-16(12-18(17)31-22)34-24(26,27)28/h4-9,12H,3,10-11H2,1-2H3,(H,30,31).

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

[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 504.51 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-methyl-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).