N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]aniline

C22H22F4N4OS — CID 145239059

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]aniline

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]aniline (PubChem CID 145239059) has the molecular formula C22H22F4N4OS and a molecular weight of 466.50 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]aniline.

Molecular Properties

• Compound Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]aniline
• PubChem CID: 145239059
• Molecular Formula: C22H22F4N4OS
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.15
• IUPAC Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]aniline
• SMILES: FC(F)c1nnc(-c2ccc(CN(SCCN3CCC(F)(F)C3)c3ccccc3)cc2)o1
• InChI: InChI=1S/C22H22F4N4OS/c23-19(24)21-28-27-20(31-21)17-8-6-16(7-9-17)14-30(18-4-2-1-3-5-18)32-13-12-29-11-10-22(25,26)15-29/h1-9,19H,10-15H2
• InChIKey: OCBGGAIIVOTQLF-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 45.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]aniline?

The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]aniline (CID 145239059) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]aniline.

What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]aniline?

The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]aniline is FC(F)c1nnc(-c2ccc(CN(SCCN3CCC(F)(F)C3)c3ccccc3)cc2)o1.

What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]aniline?

The InChIKey is OCBGGAIIVOTQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4OS/c23-19(24)21-28-27-20(31-21)17-8-6-16(7-9-17)14-30(18-4-2-1-3-5-18)32-13-12-29-11-10-22(25,26)15-29/h1-9,19H,10-15H2.

What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]aniline?

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]aniline has a molecular weight of 466.50 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[2-(3,3-difluoropyrrolidin-1-yl)ethylsulfanyl]aniline is sourced from PubChem (CID 145239059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).