(2S)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C27H24F3N3OS — CID 25346331

About (2S)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

(2S)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 25346331) has the molecular formula C27H24F3N3OS and a molecular weight of 495.57 g/mol. Its IUPAC name is (2S)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• PubChem CID: 25346331
• Molecular Formula: C27H24F3N3OS
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.16
• IUPAC Name: (2S)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• SMILES: C[C@H](Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)C(=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C27H24F3N3OS/c1-18(25(34)32-14-13-20-9-5-6-10-21(20)17-32)35-26-31-23-15-22(27(28,29)30)11-12-24(23)33(26)16-19-7-3-2-4-8-19/h2-12,15,18H,13-14,16-17H2,1H3/t18-/m0/s1
• InChIKey: HPWUJUVLQKIHRL-SFHVURJKSA-N
• XLogP: 6.17
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?

The IUPAC name of (2S)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 25346331) is (2S)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

What is the SMILES notation for (2S)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?

The canonical SMILES for (2S)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is C[C@H](Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1)C(=O)N1CCc2ccccc2C1.

What is the InChIKey of (2S)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?

The InChIKey is HPWUJUVLQKIHRL-SFHVURJKSA-N. The full InChI is InChI=1S/C27H24F3N3OS/c1-18(25(34)32-14-13-20-9-5-6-10-21(20)17-32)35-26-31-23-15-22(27(28,29)30)11-12-24(23)33(26)16-19-7-3-2-4-8-19/h2-12,15,18H,13-14,16-17H2,1H3/t18-/m0/s1.

What are the key properties of (2S)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?

(2S)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 495.57 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 25346331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).