5-[2-chloro-5-[(4,4-dimethyl-2,3-dihydroquinolin-1-yl)sulfonyl]-4-(3-hydroxypropoxy)phenyl]-2-(trifluoromethyl)pyridine-4-carbonitrile

C27H25ClF3N3O4S — CID 91193204

About 5-[2-chloro-5-[(4,4-dimethyl-2,3-dihydroquinolin-1-yl)sulfonyl]-4-(3-hydroxypropoxy)phenyl]-2-(trifluoromethyl)pyridine-4-carbonitrile

5-[2-chloro-5-[(4,4-dimethyl-2,3-dihydroquinolin-1-yl)sulfonyl]-4-(3-hydroxypropoxy)phenyl]-2-(trifluoromethyl)pyridine-4-carbonitrile (PubChem CID 91193204) has the molecular formula C27H25ClF3N3O4S and a molecular weight of 580.03 g/mol. Its IUPAC name is 5-[2-chloro-5-[(4,4-dimethyl-2,3-dihydroquinolin-1-yl)sulfonyl]-4-(3-hydroxypropoxy)phenyl]-2-(trifluoromethyl)pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-chloro-5-[(4,4-dimethyl-2,3-dihydroquinolin-1-yl)sulfonyl]-4-(3-hydroxypropoxy)phenyl]-2-(trifluoromethyl)pyridine-4-carbonitrile
• PubChem CID: 91193204
• Molecular Formula: C27H25ClF3N3O4S
• Molecular Weight: 580.03 g/mol
• Exact Mass: 579.12
• IUPAC Name: 5-[2-chloro-5-[(4,4-dimethyl-2,3-dihydroquinolin-1-yl)sulfonyl]-4-(3-hydroxypropoxy)phenyl]-2-(trifluoromethyl)pyridine-4-carbonitrile
• SMILES: CC1(C)CCN(S(=O)(=O)c2cc(-c3cnc(C(F)(F)F)cc3C#N)c(Cl)cc2OCCCO)c2ccccc21
• InChI: InChI=1S/C27H25ClF3N3O4S/c1-26(2)8-9-34(22-7-4-3-6-20(22)26)39(36,37)24-13-18(21(28)14-23(24)38-11-5-10-35)19-16-33-25(27(29,30)31)12-17(19)15-32/h3-4,6-7,12-14,16,35H,5,8-11H2,1-2H3
• InChIKey: KTLUMESFIVNAGZ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 103.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.03
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-[(4,4-dimethyl-2,3-dihydroquinolin-1-yl)sulfonyl]-4-(3-hydroxypropoxy)phenyl]-2-(trifluoromethyl)pyridine-4-carbonitrile?

The IUPAC name of 5-[2-chloro-5-[(4,4-dimethyl-2,3-dihydroquinolin-1-yl)sulfonyl]-4-(3-hydroxypropoxy)phenyl]-2-(trifluoromethyl)pyridine-4-carbonitrile (CID 91193204) is 5-[2-chloro-5-[(4,4-dimethyl-2,3-dihydroquinolin-1-yl)sulfonyl]-4-(3-hydroxypropoxy)phenyl]-2-(trifluoromethyl)pyridine-4-carbonitrile.

What is the SMILES notation for 5-[2-chloro-5-[(4,4-dimethyl-2,3-dihydroquinolin-1-yl)sulfonyl]-4-(3-hydroxypropoxy)phenyl]-2-(trifluoromethyl)pyridine-4-carbonitrile?

The canonical SMILES for 5-[2-chloro-5-[(4,4-dimethyl-2,3-dihydroquinolin-1-yl)sulfonyl]-4-(3-hydroxypropoxy)phenyl]-2-(trifluoromethyl)pyridine-4-carbonitrile is CC1(C)CCN(S(=O)(=O)c2cc(-c3cnc(C(F)(F)F)cc3C#N)c(Cl)cc2OCCCO)c2ccccc21.

What is the InChIKey of 5-[2-chloro-5-[(4,4-dimethyl-2,3-dihydroquinolin-1-yl)sulfonyl]-4-(3-hydroxypropoxy)phenyl]-2-(trifluoromethyl)pyridine-4-carbonitrile?

The InChIKey is KTLUMESFIVNAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O4S/c1-26(2)8-9-34(22-7-4-3-6-20(22)26)39(36,37)24-13-18(21(28)14-23(24)38-11-5-10-35)19-16-33-25(27(29,30)31)12-17(19)15-32/h3-4,6-7,12-14,16,35H,5,8-11H2,1-2H3.

What are the key properties of 5-[2-chloro-5-[(4,4-dimethyl-2,3-dihydroquinolin-1-yl)sulfonyl]-4-(3-hydroxypropoxy)phenyl]-2-(trifluoromethyl)pyridine-4-carbonitrile?

5-[2-chloro-5-[(4,4-dimethyl-2,3-dihydroquinolin-1-yl)sulfonyl]-4-(3-hydroxypropoxy)phenyl]-2-(trifluoromethyl)pyridine-4-carbonitrile has a molecular weight of 580.03 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-5-[(4,4-dimethyl-2,3-dihydroquinolin-1-yl)sulfonyl]-4-(3-hydroxypropoxy)phenyl]-2-(trifluoromethyl)pyridine-4-carbonitrile is sourced from PubChem (CID 91193204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).