(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;(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-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-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

C125H108ClF15N18O12 — CID 158226598

About (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;(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-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-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;(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-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-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 158226598) has the molecular formula C125H108ClF15N18O12 and a molecular weight of 2374.78 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;(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-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-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;(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-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-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: 158226598
• Molecular Formula: C125H108ClF15N18O12
• Molecular Weight: 2374.78 g/mol
• Exact Mass: 2372.78
• IUPAC Name: (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;(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-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-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)Cn2cc3cc(C)ccc3n2)cc1C(F)(F)F.[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)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cccc(C)c32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3cc(C)ccc32)cc1C(F)(F)F
• InChI: InChI=1S/5C21H18F3N3O2.C20H18ClN3O2/c1-13-4-7-18-15(8-13)11-26-27(18)12-20(2,29)19(28)10-14-5-6-17(25-3)16(9-14)21(22,23)24;1-13-4-7-18-17(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;1-13-4-6-17-15(8-13)11-27(26-17)12-20(2,29)19(28)10-14-5-7-18(25-3)16(9-14)21(22,23)24;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/h4-9,11,29H,10,12H2,1-2H3;4-10,29H,11-12H2,1-2H3;4-9,11,29H,10,12H2,1-2H3;2*4-9,12,29H,10-11H2,1-2H3;4-9,12,26H,10-11H2,1-2H3/t6*20-/m000000/s1
• InChIKey: GDWGLXQGKVQMMG-CEPUBPPPSA-N
• XLogP: 26.50
• TPSA: 356.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2374.78
LogP ≤ 5	26.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

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;(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-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-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;(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-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-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 158226598) is (3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylbenzimidazol-1-yl)butan-2-one;(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-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-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;(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-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-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;(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-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-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)Cn2cc3cc(C)ccc3n2)cc1C(F)(F)F.[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)cc1Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cccc(C)c32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2ncc3cc(C)ccc32)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;(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-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-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 GDWGLXQGKVQMMG-CEPUBPPPSA-N. The full InChI is InChI=1S/5C21H18F3N3O2.C20H18ClN3O2/c1-13-4-7-18-15(8-13)11-26-27(18)12-20(2,29)19(28)10-14-5-6-17(25-3)16(9-14)21(22,23)24;1-13-4-7-18-17(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;1-13-4-6-17-15(8-13)11-27(26-17)12-20(2,29)19(28)10-14-5-7-18(25-3)16(9-14)21(22,23)24;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/h4-9,11,29H,10,12H2,1-2H3;4-10,29H,11-12H2,1-2H3;4-9,11,29H,10,12H2,1-2H3;2*4-9,12,29H,10-11H2,1-2H3;4-9,12,26H,10-11H2,1-2H3/t6*20-/m000000/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;(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-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-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;(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-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-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 2374.78 g/mol, XLogP of 26.50, 30 rotatable bonds, 6 hydrogen bond donors, and 24 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;(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-methylindazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindazol-2-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 158226598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).