N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C21H15F6N5O — CID 31036833

About N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 31036833) has the molecular formula C21H15F6N5O and a molecular weight of 467.37 g/mol. Its IUPAC name is N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
• PubChem CID: 31036833
• Molecular Formula: C21H15F6N5O
• Molecular Weight: 467.37 g/mol
• Exact Mass: 467.12
• IUPAC Name: N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
• SMILES: O=C(Cn1ccc(C(F)(F)F)n1)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1
• InChI: InChI=1S/C21H15F6N5O/c22-20(23,24)16-8-9-32(31-16)11-17(33)30-18(12-4-2-1-3-5-12)13-6-7-14-15(10-13)29-19(28-14)21(25,26)27/h1-10,18H,11H2,(H,28,29)(H,30,33)/t18-/m0/s1
• InChIKey: PPSZKIFBLSCJMP-SFHVURJKSA-N
• XLogP: 4.70
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.37
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

The IUPAC name of N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 31036833) is N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

The canonical SMILES for N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1ccc(C(F)(F)F)n1)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1.

What is the InChIKey of N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

The InChIKey is PPSZKIFBLSCJMP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H15F6N5O/c22-20(23,24)16-8-9-32(31-16)11-17(33)30-18(12-4-2-1-3-5-12)13-6-7-14-15(10-13)29-19(28-14)21(25,26)27/h1-10,18H,11H2,(H,28,29)(H,30,33)/t18-/m0/s1.

What are the key properties of N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 467.37 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 31036833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).