[2,4-dichloro-8-methyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

C32H24Cl2F3N5O — CID 118012479

About [2,4-dichloro-8-methyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol

[2,4-dichloro-8-methyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (PubChem CID 118012479) has the molecular formula C32H24Cl2F3N5O and a molecular weight of 622.48 g/mol. Its IUPAC name is [2,4-dichloro-8-methyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.

Molecular Properties

• Compound Name: [2,4-dichloro-8-methyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
• PubChem CID: 118012479
• Molecular Formula: C32H24Cl2F3N5O
• Molecular Weight: 622.48 g/mol
• Exact Mass: 621.13
• IUPAC Name: [2,4-dichloro-8-methyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
• SMILES: Cc1cc(C(O)(c2ccnc(C(F)(F)F)c2)c2cncn2C)cc2c(Cl)c(Cc3ccc(-n4cccc4)cc3)c(Cl)nc12
• InChI: InChI=1S/C32H24Cl2F3N5O/c1-19-13-22(31(43,27-17-38-18-41(27)2)21-9-10-39-26(16-21)32(35,36)37)15-24-28(33)25(30(34)40-29(19)24)14-20-5-7-23(8-6-20)42-11-3-4-12-42/h3-13,15-18,43H,14H2,1-2H3
• InChIKey: NXNILGCYFPVYMF-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 68.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.48
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-8-methyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

The IUPAC name of [2,4-dichloro-8-methyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (CID 118012479) is [2,4-dichloro-8-methyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.

What is the SMILES notation for [2,4-dichloro-8-methyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

The canonical SMILES for [2,4-dichloro-8-methyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is Cc1cc(C(O)(c2ccnc(C(F)(F)F)c2)c2cncn2C)cc2c(Cl)c(Cc3ccc(-n4cccc4)cc3)c(Cl)nc12.

What is the InChIKey of [2,4-dichloro-8-methyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

The InChIKey is NXNILGCYFPVYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2F3N5O/c1-19-13-22(31(43,27-17-38-18-41(27)2)21-9-10-39-26(16-21)32(35,36)37)15-24-28(33)25(30(34)40-29(19)24)14-20-5-7-23(8-6-20)42-11-3-4-12-42/h3-13,15-18,43H,14H2,1-2H3.

What are the key properties of [2,4-dichloro-8-methyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?

[2,4-dichloro-8-methyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol has a molecular weight of 622.48 g/mol, XLogP of 7.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dichloro-8-methyl-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is sourced from PubChem (CID 118012479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).