(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylpyrrolo[3,2-b]pyridin-1-yl)butan-2-one

C104H90ClF12N15O10 — CID 159986667

About (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylpyrrolo[3,2-b]pyridin-1-yl)butan-2-one

(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylpyrrolo[3,2-b]pyridin-1-yl)butan-2-one (PubChem CID 159986667) has the molecular formula C104H90ClF12N15O10 and a molecular weight of 1973.39 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylpyrrolo[3,2-b]pyridin-1-yl)butan-2-one.

Molecular Properties

• Compound Name: (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylpyrrolo[3,2-b]pyridin-1-yl)butan-2-one
• PubChem CID: 159986667
• Molecular Formula: C104H90ClF12N15O10
• Molecular Weight: 1973.39 g/mol
• Exact Mass: 1971.65
• IUPAC Name: (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylpyrrolo[3,2-b]pyridin-1-yl)butan-2-one
• SMILES: [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3nc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(C)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(C)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(C)cccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cccc(C)c32)cc1C(F)(F)F
• InChI: InChI=1S/4C21H18F3N3O2.C20H18ClN3O2/c1-13-4-7-18-17(26-13)8-9-27(18)12-20(2,29)19(28)11-14-5-6-16(25-3)15(10-14)21(22,23)24;2*1-13-5-4-6-17-19(13)26-12-27(17)11-20(2,29)18(28)10-14-7-8-16(25-3)15(9-14)21(22,23)24;1-13-5-4-6-17-19(13)27(12-26-17)11-20(2,29)18(28)10-14-7-8-16(25-3)15(9-14)21(22,23)24;1-13-5-4-6-17-19(13)23-12-24(17)11-20(2,26)18(25)10-14-7-8-16(22-3)15(21)9-14/h4-10,29H,11-12H2,1-2H3;3*4-9,12,29H,10-11H2,1-2H3;4-9,12,26H,10-11H2,1-2H3/t5*20-/m00000/s1
• InChIKey: OGKPDFOTFNUQQW-AMTOOYENSA-N
• XLogP: 22.02
• TPSA: 297.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1973.39
LogP ≤ 5	22.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylpyrrolo[3,2-b]pyridin-1-yl)butan-2-one?

The IUPAC name of (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylpyrrolo[3,2-b]pyridin-1-yl)butan-2-one (CID 159986667) is (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylpyrrolo[3,2-b]pyridin-1-yl)butan-2-one.

What is the SMILES notation for (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylpyrrolo[3,2-b]pyridin-1-yl)butan-2-one?

The canonical SMILES for (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylpyrrolo[3,2-b]pyridin-1-yl)butan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ccc3nc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(C)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(C)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(C)cccc32)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cccc(C)c32)cc1C(F)(F)F.

What is the InChIKey of (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylpyrrolo[3,2-b]pyridin-1-yl)butan-2-one?

The InChIKey is OGKPDFOTFNUQQW-AMTOOYENSA-N. The full InChI is InChI=1S/4C21H18F3N3O2.C20H18ClN3O2/c1-13-4-7-18-17(26-13)8-9-27(18)12-20(2,29)19(28)11-14-5-6-16(25-3)15(10-14)21(22,23)24;2*1-13-5-4-6-17-19(13)26-12-27(17)11-20(2,29)18(28)10-14-7-8-16(25-3)15(9-14)21(22,23)24;1-13-5-4-6-17-19(13)27(12-26-17)11-20(2,29)18(28)10-14-7-8-16(25-3)15(9-14)21(22,23)24;1-13-5-4-6-17-19(13)23-12-24(17)11-20(2,26)18(25)10-14-7-8-16(22-3)15(21)9-14/h4-10,29H,11-12H2,1-2H3;3*4-9,12,29H,10-11H2,1-2H3;4-9,12,26H,10-11H2,1-2H3/t5*20-/m00000/s1.

What are the key properties of (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylpyrrolo[3,2-b]pyridin-1-yl)butan-2-one?

(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylpyrrolo[3,2-b]pyridin-1-yl)butan-2-one has a molecular weight of 1973.39 g/mol, XLogP of 22.02, 25 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one);(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylpyrrolo[3,2-b]pyridin-1-yl)butan-2-one is sourced from PubChem (CID 159986667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).