(2R)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

C27H21F3N4OS2 — CID 94371570

About (2R)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

(2R)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (PubChem CID 94371570) has the molecular formula C27H21F3N4OS2 and a molecular weight of 538.62 g/mol. Its IUPAC name is (2R)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 94371570
• Molecular Formula: C27H21F3N4OS2
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.11
• IUPAC Name: (2R)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
• SMILES: C[C@@H](Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C27H21F3N4OS2/c1-17(24(35)33-25-31-22(16-36-25)19-10-6-3-7-11-19)37-26-32-21-14-20(27(28,29)30)12-13-23(21)34(26)15-18-8-4-2-5-9-18/h2-14,16-17H,15H2,1H3,(H,31,33,35)/t17-/m1/s1
• InChIKey: NQWQJNNSSKJQMT-QGZVFWFLSA-N
• XLogP: 7.35
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of (2R)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (CID 94371570) is (2R)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for (2R)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for (2R)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is C[C@@H](Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of (2R)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is NQWQJNNSSKJQMT-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H21F3N4OS2/c1-17(24(35)33-25-31-22(16-36-25)19-10-6-3-7-11-19)37-26-32-21-14-20(27(28,29)30)12-13-23(21)34(26)15-18-8-4-2-5-9-18/h2-14,16-17H,15H2,1H3,(H,31,33,35)/t17-/m1/s1.

What are the key properties of (2R)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

(2R)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 538.62 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 94371570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).