6-[(1-acetylpiperidin-4-yl)-[4-[2,4-dicyano-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]phenyl]-hydroxymethyl]-8-methyl-3-phenylquinoline-2,4-dicarbonitrile

C60H43F3N10O3 — CID 139372194

About 6-[(1-acetylpiperidin-4-yl)-[4-[2,4-dicyano-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]phenyl]-hydroxymethyl]-8-methyl-3-phenylquinoline-2,4-dicarbonitrile

6-[(1-acetylpiperidin-4-yl)-[4-[2,4-dicyano-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]phenyl]-hydroxymethyl]-8-methyl-3-phenylquinoline-2,4-dicarbonitrile (PubChem CID 139372194) has the molecular formula C60H43F3N10O3 and a molecular weight of 1009.06 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-4-yl)-[4-[2,4-dicyano-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]phenyl]-hydroxymethyl]-8-methyl-3-phenylquinoline-2,4-dicarbonitrile.

Molecular Properties

• Compound Name: 6-[(1-acetylpiperidin-4-yl)-[4-[2,4-dicyano-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]phenyl]-hydroxymethyl]-8-methyl-3-phenylquinoline-2,4-dicarbonitrile
• PubChem CID: 139372194
• Molecular Formula: C60H43F3N10O3
• Molecular Weight: 1009.06 g/mol
• Exact Mass: 1008.35
• IUPAC Name: 6-[(1-acetylpiperidin-4-yl)-[4-[2,4-dicyano-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]phenyl]-hydroxymethyl]-8-methyl-3-phenylquinoline-2,4-dicarbonitrile
• SMILES: CC(=O)N1CCC(C(O)(c2ccc(-c3cc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc4c(C#N)c(-c5ccccc5)c(C#N)nc34)cc2)c2cc(C)c3nc(C#N)c(-c4ccccc4)c(C#N)c3c2)CC1
• InChI: InChI=1S/C60H43F3N10O3/c1-35-24-43(26-46-48(28-64)54(38-10-6-4-7-11-38)50(30-66)70-56(35)46)58(75,41-20-22-73(23-21-41)36(2)74)40-16-14-37(15-17-40)45-25-44(27-47-49(29-65)55(39-12-8-5-9-13-39)51(31-67)71-57(45)47)59(76,53-33-68-34-72(53)3)42-18-19-52(69-32-42)60(61,62)63/h4-19,24-27,32-34,41,75-76H,20-23H2,1-3H3
• InChIKey: MFOHANIFLKRNSP-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 212.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.06
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylpiperidin-4-yl)-[4-[2,4-dicyano-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]phenyl]-hydroxymethyl]-8-methyl-3-phenylquinoline-2,4-dicarbonitrile?

The IUPAC name of 6-[(1-acetylpiperidin-4-yl)-[4-[2,4-dicyano-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]phenyl]-hydroxymethyl]-8-methyl-3-phenylquinoline-2,4-dicarbonitrile (CID 139372194) is 6-[(1-acetylpiperidin-4-yl)-[4-[2,4-dicyano-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]phenyl]-hydroxymethyl]-8-methyl-3-phenylquinoline-2,4-dicarbonitrile.

What is the SMILES notation for 6-[(1-acetylpiperidin-4-yl)-[4-[2,4-dicyano-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]phenyl]-hydroxymethyl]-8-methyl-3-phenylquinoline-2,4-dicarbonitrile?

The canonical SMILES for 6-[(1-acetylpiperidin-4-yl)-[4-[2,4-dicyano-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]phenyl]-hydroxymethyl]-8-methyl-3-phenylquinoline-2,4-dicarbonitrile is CC(=O)N1CCC(C(O)(c2ccc(-c3cc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc4c(C#N)c(-c5ccccc5)c(C#N)nc34)cc2)c2cc(C)c3nc(C#N)c(-c4ccccc4)c(C#N)c3c2)CC1.

What is the InChIKey of 6-[(1-acetylpiperidin-4-yl)-[4-[2,4-dicyano-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]phenyl]-hydroxymethyl]-8-methyl-3-phenylquinoline-2,4-dicarbonitrile?

The InChIKey is MFOHANIFLKRNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H43F3N10O3/c1-35-24-43(26-46-48(28-64)54(38-10-6-4-7-11-38)50(30-66)70-56(35)46)58(75,41-20-22-73(23-21-41)36(2)74)40-16-14-37(15-17-40)45-25-44(27-47-49(29-65)55(39-12-8-5-9-13-39)51(31-67)71-57(45)47)59(76,53-33-68-34-72(53)3)42-18-19-52(69-32-42)60(61,62)63/h4-19,24-27,32-34,41,75-76H,20-23H2,1-3H3.

What are the key properties of 6-[(1-acetylpiperidin-4-yl)-[4-[2,4-dicyano-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]phenyl]-hydroxymethyl]-8-methyl-3-phenylquinoline-2,4-dicarbonitrile?

6-[(1-acetylpiperidin-4-yl)-[4-[2,4-dicyano-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]phenyl]-hydroxymethyl]-8-methyl-3-phenylquinoline-2,4-dicarbonitrile has a molecular weight of 1009.06 g/mol, XLogP of 10.51, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-acetylpiperidin-4-yl)-[4-[2,4-dicyano-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-3-phenylquinolin-8-yl]phenyl]-hydroxymethyl]-8-methyl-3-phenylquinoline-2,4-dicarbonitrile is sourced from PubChem (CID 139372194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).