1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[3-[3-propylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C30H20F8N2O3S — CID 59726839

About 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[3-[3-propylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[3-[3-propylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726839) has the molecular formula C30H20F8N2O3S and a molecular weight of 640.55 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[3-[3-propylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[3-[3-propylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 59726839
• Molecular Formula: C30H20F8N2O3S
• Molecular Weight: 640.55 g/mol
• Exact Mass: 640.11
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[3-[3-propylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: CCCS(=O)(=O)c1cc(-c2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H20F8N2O3S/c1-2-8-44(42,43)23-11-20(10-21(12-23)29(33,34)35)17-4-3-5-18(9-17)27-14-25(30(36,37)38)24(15-39)28(41)40(27)16-19-6-7-22(31)13-26(19)32/h3-7,9-14H,2,8,16H2,1H3
• InChIKey: BPCMBXGDRKSXII-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 79.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.55
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[3-[3-propylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[3-[3-propylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726839) is 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[3-[3-propylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[3-[3-propylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[3-[3-propylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is CCCS(=O)(=O)c1cc(-c2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[3-[3-propylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is BPCMBXGDRKSXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F8N2O3S/c1-2-8-44(42,43)23-11-20(10-21(12-23)29(33,34)35)17-4-3-5-18(9-17)27-14-25(30(36,37)38)24(15-39)28(41)40(27)16-19-6-7-22(31)13-26(19)32/h3-7,9-14H,2,8,16H2,1H3.

What are the key properties of 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[3-[3-propylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?

1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[3-[3-propylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 640.55 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorophenyl)methyl]-2-oxo-6-[3-[3-propylsulfonyl-5-(trifluoromethyl)phenyl]phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).