(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;3,5-difluoro-1H-indole;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

C42H31BrF10N4O4 — CID 159802412

About (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;3,5-difluoro-1H-indole;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;3,5-difluoro-1H-indole;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (PubChem CID 159802412) has the molecular formula C42H31BrF10N4O4 and a molecular weight of 925.62 g/mol. Its IUPAC name is (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;3,5-difluoro-1H-indole;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

• Compound Name: (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;3,5-difluoro-1H-indole;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
• PubChem CID: 159802412
• Molecular Formula: C42H31BrF10N4O4
• Molecular Weight: 925.62 g/mol
• Exact Mass: 924.14
• IUPAC Name: (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;3,5-difluoro-1H-indole;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
• SMILES: Fc1ccc2[nH]cc(F)c2c1.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CBr)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(F)c3cc(F)ccc32)cc1C(F)(F)F
• InChI: InChI=1S/C21H15F5N2O2.C13H11BrF3NO2.C8H5F2N/c1-20(30,11-28-10-16(23)14-9-13(22)4-6-18(14)28)19(29)8-12-3-5-17(27-2)15(7-12)21(24,25)26;1-12(20,7-14)11(19)6-8-3-4-10(18-2)9(5-8)13(15,16)17;9-5-1-2-8-6(3-5)7(10)4-11-8/h3-7,9-10,30H,8,11H2,1H3;3-5,20H,6-7H2,1H3;1-4,11H/t20-;12-;/m00./s1
• InChIKey: NJYPGTIALMMSLL-DSHWMIDTSA-N
• XLogP: 11.01
• TPSA: 104.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.62
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;3,5-difluoro-1H-indole;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?

The IUPAC name of (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;3,5-difluoro-1H-indole;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (CID 159802412) is (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;3,5-difluoro-1H-indole;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

What is the SMILES notation for (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;3,5-difluoro-1H-indole;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?

The canonical SMILES for (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;3,5-difluoro-1H-indole;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is Fc1ccc2[nH]cc(F)c2c1.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CBr)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(F)c3cc(F)ccc32)cc1C(F)(F)F.

What is the InChIKey of (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;3,5-difluoro-1H-indole;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?

The InChIKey is NJYPGTIALMMSLL-DSHWMIDTSA-N. The full InChI is InChI=1S/C21H15F5N2O2.C13H11BrF3NO2.C8H5F2N/c1-20(30,11-28-10-16(23)14-9-13(22)4-6-18(14)28)19(29)8-12-3-5-17(27-2)15(7-12)21(24,25)26;1-12(20,7-14)11(19)6-8-3-4-10(18-2)9(5-8)13(15,16)17;9-5-1-2-8-6(3-5)7(10)4-11-8/h3-7,9-10,30H,8,11H2,1H3;3-5,20H,6-7H2,1H3;1-4,11H/t20-;12-;/m00./s1.

What are the key properties of (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;3,5-difluoro-1H-indole;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?

(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;3,5-difluoro-1H-indole;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one has a molecular weight of 925.62 g/mol, XLogP of 11.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;3,5-difluoro-1H-indole;(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 159802412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).