(3S)-4-(4-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-4-imidazol-1-yl-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-pyrrolidin-1-ylbutan-2-one

C78H72Br2Cl3F7N14O10 — CID 159556482

About (3S)-4-(4-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-4-imidazol-1-yl-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-pyrrolidin-1-ylbutan-2-one

(3S)-4-(4-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-4-imidazol-1-yl-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-pyrrolidin-1-ylbutan-2-one (PubChem CID 159556482) has the molecular formula C78H72Br2Cl3F7N14O10 and a molecular weight of 1764.67 g/mol. Its IUPAC name is (3S)-4-(4-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-4-imidazol-1-yl-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-pyrrolidin-1-ylbutan-2-one.

Molecular Properties

• Compound Name: (3S)-4-(4-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-4-imidazol-1-yl-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-pyrrolidin-1-ylbutan-2-one
• PubChem CID: 159556482
• Molecular Formula: C78H72Br2Cl3F7N14O10
• Molecular Weight: 1764.67 g/mol
• Exact Mass: 1760.29
• IUPAC Name: (3S)-4-(4-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-4-imidazol-1-yl-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-pyrrolidin-1-ylbutan-2-one
• SMILES: [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCCC2)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(F)cn2)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccnc2)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc(Br)c2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cncc2Br)cc1C(F)(F)F
• InChI: InChI=1S/2C16H13BrF3N3O2.C16H19ClN2O2.C15H13ClFN3O2.C15H14ClN3O2/c1-15(25,8-23-7-14(17)22-9-23)13(24)6-10-3-4-12(21-2)11(5-10)16(18,19)20;1-15(25,8-23-9-22-7-14(23)17)13(24)6-10-3-4-12(21-2)11(5-10)16(18,19)20;1-16(21,11-19-7-3-4-8-19)15(20)10-12-5-6-14(18-2)13(17)9-12;1-15(22,9-20-8-11(17)7-19-20)14(21)6-10-3-4-13(18-2)12(16)5-10;1-15(21,9-19-6-5-18-10-19)14(20)8-11-3-4-13(17-2)12(16)7-11/h2*3-5,7,9,25H,6,8H2,1H3;5-6,9,21H,3-4,7-8,10-11H2,1H3;3-5,7-8,22H,6,9H2,1H3;3-7,10,21H,8-9H2,1H3/t2*15-;16-;2*15-/m00000/s1
• InChIKey: MGBAHCHDSXVAQZ-SCPOGSLCSA-N
• XLogP: 15.84
• TPSA: 282.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1764.67
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-4-imidazol-1-yl-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-pyrrolidin-1-ylbutan-2-one?

The IUPAC name of (3S)-4-(4-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-4-imidazol-1-yl-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-pyrrolidin-1-ylbutan-2-one (CID 159556482) is (3S)-4-(4-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-4-imidazol-1-yl-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-pyrrolidin-1-ylbutan-2-one.

What is the SMILES notation for (3S)-4-(4-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-4-imidazol-1-yl-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-pyrrolidin-1-ylbutan-2-one?

The canonical SMILES for (3S)-4-(4-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-4-imidazol-1-yl-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-pyrrolidin-1-ylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCCC2)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(F)cn2)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccnc2)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc(Br)c2)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cncc2Br)cc1C(F)(F)F.

What is the InChIKey of (3S)-4-(4-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-4-imidazol-1-yl-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-pyrrolidin-1-ylbutan-2-one?

The InChIKey is MGBAHCHDSXVAQZ-SCPOGSLCSA-N. The full InChI is InChI=1S/2C16H13BrF3N3O2.C16H19ClN2O2.C15H13ClFN3O2.C15H14ClN3O2/c1-15(25,8-23-7-14(17)22-9-23)13(24)6-10-3-4-12(21-2)11(5-10)16(18,19)20;1-15(25,8-23-9-22-7-14(23)17)13(24)6-10-3-4-12(21-2)11(5-10)16(18,19)20;1-16(21,11-19-7-3-4-8-19)15(20)10-12-5-6-14(18-2)13(17)9-12;1-15(22,9-20-8-11(17)7-19-20)14(21)6-10-3-4-13(18-2)12(16)5-10;1-15(21,9-19-6-5-18-10-19)14(20)8-11-3-4-13(17-2)12(16)7-11/h2*3-5,7,9,25H,6,8H2,1H3;5-6,9,21H,3-4,7-8,10-11H2,1H3;3-5,7-8,22H,6,9H2,1H3;3-7,10,21H,8-9H2,1H3/t2*15-;16-;2*15-/m00000/s1.

What are the key properties of (3S)-4-(4-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-4-imidazol-1-yl-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-pyrrolidin-1-ylbutan-2-one?

(3S)-4-(4-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-4-imidazol-1-yl-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-pyrrolidin-1-ylbutan-2-one has a molecular weight of 1764.67 g/mol, XLogP of 15.84, 25 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(4-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-4-(5-bromoimidazol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-4-imidazol-1-yl-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-pyrrolidin-1-ylbutan-2-one is sourced from PubChem (CID 159556482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).