N-[(1-cyclobutylpiperidin-4-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-3-methylaniline

C28H34F2N4S — CID 145239318

About N-[(1-cyclobutylpiperidin-4-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-3-methylaniline

N-[(1-cyclobutylpiperidin-4-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-3-methylaniline (PubChem CID 145239318) has the molecular formula C28H34F2N4S and a molecular weight of 496.67 g/mol. Its IUPAC name is N-[(1-cyclobutylpiperidin-4-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-3-methylaniline.

Molecular Properties

• Compound Name: N-[(1-cyclobutylpiperidin-4-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-3-methylaniline
• PubChem CID: 145239318
• Molecular Formula: C28H34F2N4S
• Molecular Weight: 496.67 g/mol
• Exact Mass: 496.25
• IUPAC Name: N-[(1-cyclobutylpiperidin-4-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-3-methylaniline
• SMILES: C=S(C1CCN(C2CCC2)CC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1)c1cccc(C)c1
• InChI: InChI=1S/C28H34F2N4S/c1-20-5-3-8-24(17-20)34(35(2)25-13-15-33(16-14-25)23-6-4-7-23)19-21-9-11-22(12-10-21)26-18-27(28(29)30)32-31-26/h3,5,8-12,17,23,25,28H,2,4,6-7,13-16,18-19H2,1H3
• InChIKey: BIRCTZPYSPRCBT-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 31.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.67
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclobutylpiperidin-4-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-3-methylaniline?

The IUPAC name of N-[(1-cyclobutylpiperidin-4-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-3-methylaniline (CID 145239318) is N-[(1-cyclobutylpiperidin-4-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-3-methylaniline.

What is the SMILES notation for N-[(1-cyclobutylpiperidin-4-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-3-methylaniline?

The canonical SMILES for N-[(1-cyclobutylpiperidin-4-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-3-methylaniline is C=S(C1CCN(C2CCC2)CC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1)c1cccc(C)c1.

What is the InChIKey of N-[(1-cyclobutylpiperidin-4-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-3-methylaniline?

The InChIKey is BIRCTZPYSPRCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N4S/c1-20-5-3-8-24(17-20)34(35(2)25-13-15-33(16-14-25)23-6-4-7-23)19-21-9-11-22(12-10-21)26-18-27(28(29)30)32-31-26/h3,5,8-12,17,23,25,28H,2,4,6-7,13-16,18-19H2,1H3.

What are the key properties of N-[(1-cyclobutylpiperidin-4-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-3-methylaniline?

N-[(1-cyclobutylpiperidin-4-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-3-methylaniline has a molecular weight of 496.67 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-cyclobutylpiperidin-4-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-3-methylaniline is sourced from PubChem (CID 145239318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).