(3S)-4-(5-fluorobenzimidazol-1-yl)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

C33H25F7N4O4 — CID 149035351

About (3S)-4-(5-fluorobenzimidazol-1-yl)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

(3S)-4-(5-fluorobenzimidazol-1-yl)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (PubChem CID 149035351) has the molecular formula C33H25F7N4O4 and a molecular weight of 674.57 g/mol. Its IUPAC name is (3S)-4-(5-fluorobenzimidazol-1-yl)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

• Compound Name: (3S)-4-(5-fluorobenzimidazol-1-yl)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
• PubChem CID: 149035351
• Molecular Formula: C33H25F7N4O4
• Molecular Weight: 674.57 g/mol
• Exact Mass: 674.18
• IUPAC Name: (3S)-4-(5-fluorobenzimidazol-1-yl)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
• SMILES: [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CO[C@@](C)(Cn2cnc3cc(F)ccc32)C(=O)Cc2ccc([N+]#[C-])c(C(F)(F)F)c2)cc1C(F)(F)F
• InChI: InChI=1S/C33H25F7N4O4/c1-30(47,28(45)13-19-5-8-24(41-3)22(11-19)32(35,36)37)17-48-31(2,16-44-18-43-26-15-21(34)7-10-27(26)44)29(46)14-20-6-9-25(42-4)23(12-20)33(38,39)40/h5-12,15,18,47H,13-14,16-17H2,1-2H3/t30-,31-/m0/s1
• InChIKey: QGNGIBLHGCFVGK-CONSDPRKSA-N
• XLogP: 7.46
• TPSA: 90.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.57
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-fluorobenzimidazol-1-yl)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?

The IUPAC name of (3S)-4-(5-fluorobenzimidazol-1-yl)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (CID 149035351) is (3S)-4-(5-fluorobenzimidazol-1-yl)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

What is the SMILES notation for (3S)-4-(5-fluorobenzimidazol-1-yl)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?

The canonical SMILES for (3S)-4-(5-fluorobenzimidazol-1-yl)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CO[C@@](C)(Cn2cnc3cc(F)ccc32)C(=O)Cc2ccc([N+]#[C-])c(C(F)(F)F)c2)cc1C(F)(F)F.

What is the InChIKey of (3S)-4-(5-fluorobenzimidazol-1-yl)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?

The InChIKey is QGNGIBLHGCFVGK-CONSDPRKSA-N. The full InChI is InChI=1S/C33H25F7N4O4/c1-30(47,28(45)13-19-5-8-24(41-3)22(11-19)32(35,36)37)17-48-31(2,16-44-18-43-26-15-21(34)7-10-27(26)44)29(46)14-20-6-9-25(42-4)23(12-20)33(38,39)40/h5-12,15,18,47H,13-14,16-17H2,1-2H3/t30-,31-/m0/s1.

What are the key properties of (3S)-4-(5-fluorobenzimidazol-1-yl)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?

(3S)-4-(5-fluorobenzimidazol-1-yl)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one has a molecular weight of 674.57 g/mol, XLogP of 7.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(5-fluorobenzimidazol-1-yl)-3-[(2S)-2-hydroxy-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-3-oxobutoxy]-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 149035351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).