N-[(4-cyclobutylpiperazin-1-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]aniline;methane

C27H35F2N5S — CID 145239850

About N-[(4-cyclobutylpiperazin-1-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]aniline;methane

N-[(4-cyclobutylpiperazin-1-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]aniline;methane (PubChem CID 145239850) has the molecular formula C27H35F2N5S and a molecular weight of 499.68 g/mol. Its IUPAC name is N-[(4-cyclobutylpiperazin-1-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]aniline;methane.

Molecular Properties

• Compound Name: N-[(4-cyclobutylpiperazin-1-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]aniline;methane
• PubChem CID: 145239850
• Molecular Formula: C27H35F2N5S
• Molecular Weight: 499.68 g/mol
• Exact Mass: 499.26
• IUPAC Name: N-[(4-cyclobutylpiperazin-1-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]aniline;methane
• SMILES: C.C=S(N1CCN(C2CCC2)CC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1)c1ccccc1
• InChI: InChI=1S/C26H31F2N5S.CH4/c1-34(32-16-14-31(15-17-32)22-8-5-9-22)33(23-6-3-2-4-7-23)19-20-10-12-21(13-11-20)24-18-25(26(27)28)30-29-24;/h2-4,6-7,10-13,22,26H,1,5,8-9,14-19H2;1H4
• InChIKey: ZFXFMINHUJSKSM-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 34.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.68
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(4-cyclobutylpiperazin-1-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]aniline;methane (CID 145239850) is N-[(4-cyclobutylpiperazin-1-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]aniline;methane.

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

The canonical SMILES for N-[(4-cyclobutylpiperazin-1-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]aniline;methane is C.C=S(N1CCN(C2CCC2)CC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1)c1ccccc1.

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

The InChIKey is ZFXFMINHUJSKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5S.CH4/c1-34(32-16-14-31(15-17-32)22-8-5-9-22)33(23-6-3-2-4-7-23)19-20-10-12-21(13-11-20)24-18-25(26(27)28)30-29-24;/h2-4,6-7,10-13,22,26H,1,5,8-9,14-19H2;1H4.

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

N-[(4-cyclobutylpiperazin-1-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]aniline;methane has a molecular weight of 499.68 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyclobutylpiperazin-1-yl)-methylidene-λ4-sulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]aniline;methane is sourced from PubChem (CID 145239850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).