3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-cyclohexyl-6-(trifluoromethyl)pyridine

C23H27F4N3O3S — CID 174571577

About 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-cyclohexyl-6-(trifluoromethyl)pyridine

3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-cyclohexyl-6-(trifluoromethyl)pyridine (PubChem CID 174571577) has the molecular formula C23H27F4N3O3S and a molecular weight of 501.55 g/mol. Its IUPAC name is 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-cyclohexyl-6-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-cyclohexyl-6-(trifluoromethyl)pyridine
• PubChem CID: 174571577
• Molecular Formula: C23H27F4N3O3S
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.17
• IUPAC Name: 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-cyclohexyl-6-(trifluoromethyl)pyridine
• SMILES: CN(c1ccc(C(CCc2ccc(C(F)(F)F)nc2C2CCCCC2)C(N)=O)cc1F)S(=O)O
• InChI: InChI=1S/C23H27F4N3O3S/c1-30(34(32)33)19-11-8-16(13-18(19)24)17(22(28)31)10-7-15-9-12-20(23(25,26)27)29-21(15)14-5-3-2-4-6-14/h8-9,11-14,17H,2-7,10H2,1H3,(H2,28,31)(H,32,33)
• InChIKey: ZXPBGRPEIOPKTN-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 96.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-cyclohexyl-6-(trifluoromethyl)pyridine?

The IUPAC name of 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-cyclohexyl-6-(trifluoromethyl)pyridine (CID 174571577) is 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-cyclohexyl-6-(trifluoromethyl)pyridine.

What is the SMILES notation for 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-cyclohexyl-6-(trifluoromethyl)pyridine?

The canonical SMILES for 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-cyclohexyl-6-(trifluoromethyl)pyridine is CN(c1ccc(C(CCc2ccc(C(F)(F)F)nc2C2CCCCC2)C(N)=O)cc1F)S(=O)O.

What is the InChIKey of 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-cyclohexyl-6-(trifluoromethyl)pyridine?

The InChIKey is ZXPBGRPEIOPKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N3O3S/c1-30(34(32)33)19-11-8-16(13-18(19)24)17(22(28)31)10-7-15-9-12-20(23(25,26)27)29-21(15)14-5-3-2-4-6-14/h8-9,11-14,17H,2-7,10H2,1H3,(H2,28,31)(H,32,33).

What are the key properties of 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-cyclohexyl-6-(trifluoromethyl)pyridine?

3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-cyclohexyl-6-(trifluoromethyl)pyridine has a molecular weight of 501.55 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-3-[3-fluoro-4-[methyl(sulfino)amino]phenyl]-4-oxobutyl]-2-cyclohexyl-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 174571577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).