5-[[methyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile

C16H12F6N4OS — CID 177189362

About 5-[[methyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile

5-[[methyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile (PubChem CID 177189362) has the molecular formula C16H12F6N4OS and a molecular weight of 422.35 g/mol. Its IUPAC name is 5-[[methyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[methyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile
• PubChem CID: 177189362
• Molecular Formula: C16H12F6N4OS
• Molecular Weight: 422.35 g/mol
• Exact Mass: 422.06
• IUPAC Name: 5-[[methyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile
• SMILES: [H]N=[S@@](=O)(c1cncc(C#N)c1)N(C)[C@H](c1ccc(C(F)(F)F)cc1)C(F)(F)F
• InChI: InChI=1S/C16H12F6N4OS/c1-26(28(24,27)13-6-10(7-23)8-25-9-13)14(16(20,21)22)11-2-4-12(5-3-11)15(17,18)19/h2-6,8-9,14,24H,1H3/t14-,28+/m1/s1
• InChIKey: SIOBQVWOHRXFCZ-SUMNFNSASA-N
• XLogP: 4.53
• TPSA: 80.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.35
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[[methyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[methyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile (CID 177189362) is 5-[[methyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[methyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[methyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile is [H]N=[S@@](=O)(c1cncc(C#N)c1)N(C)[C@H](c1ccc(C(F)(F)F)cc1)C(F)(F)F.

What is the InChIKey of 5-[[methyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile?

The InChIKey is SIOBQVWOHRXFCZ-SUMNFNSASA-N. The full InChI is InChI=1S/C16H12F6N4OS/c1-26(28(24,27)13-6-10(7-23)8-25-9-13)14(16(20,21)22)11-2-4-12(5-3-11)15(17,18)19/h2-6,8-9,14,24H,1H3/t14-,28+/m1/s1.

What are the key properties of 5-[[methyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile?

5-[[methyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile has a molecular weight of 422.35 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[methyl-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]sulfonimidoyl]pyridine-3-carbonitrile is sourced from PubChem (CID 177189362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).