N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-[4-(2-ethylphenyl)piperidin-1-yl]ethylsulfanyl]aniline;methane

C33H40F2N4S — CID 145238798

About N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-[4-(2-ethylphenyl)piperidin-1-yl]ethylsulfanyl]aniline;methane

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-[4-(2-ethylphenyl)piperidin-1-yl]ethylsulfanyl]aniline;methane (PubChem CID 145238798) has the molecular formula C33H40F2N4S and a molecular weight of 562.77 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-[4-(2-ethylphenyl)piperidin-1-yl]ethylsulfanyl]aniline;methane.

Molecular Properties

• Compound Name: N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-[4-(2-ethylphenyl)piperidin-1-yl]ethylsulfanyl]aniline;methane
• PubChem CID: 145238798
• Molecular Formula: C33H40F2N4S
• Molecular Weight: 562.77 g/mol
• Exact Mass: 562.29
• IUPAC Name: N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-[4-(2-ethylphenyl)piperidin-1-yl]ethylsulfanyl]aniline;methane
• SMILES: C.CCc1ccccc1C1CCN(CCSN(Cc2ccc(C3=NN=C(C(F)F)C3)cc2)c2ccccc2)CC1
• InChI: InChI=1S/C32H36F2N4S.CH4/c1-2-25-8-6-7-11-29(25)26-16-18-37(19-17-26)20-21-39-38(28-9-4-3-5-10-28)23-24-12-14-27(15-13-24)30-22-31(32(33)34)36-35-30;/h3-15,26,32H,2,16-23H2,1H3;1H4
• InChIKey: BYBSMOBQTWKXFW-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 31.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.77
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-[4-(2-ethylphenyl)piperidin-1-yl]ethylsulfanyl]aniline;methane?

The IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-[4-(2-ethylphenyl)piperidin-1-yl]ethylsulfanyl]aniline;methane (CID 145238798) is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-[4-(2-ethylphenyl)piperidin-1-yl]ethylsulfanyl]aniline;methane.

What is the SMILES notation for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-[4-(2-ethylphenyl)piperidin-1-yl]ethylsulfanyl]aniline;methane?

The canonical SMILES for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-[4-(2-ethylphenyl)piperidin-1-yl]ethylsulfanyl]aniline;methane is C.CCc1ccccc1C1CCN(CCSN(Cc2ccc(C3=NN=C(C(F)F)C3)cc2)c2ccccc2)CC1.

What is the InChIKey of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-[4-(2-ethylphenyl)piperidin-1-yl]ethylsulfanyl]aniline;methane?

The InChIKey is BYBSMOBQTWKXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N4S.CH4/c1-2-25-8-6-7-11-29(25)26-16-18-37(19-17-26)20-21-39-38(28-9-4-3-5-10-28)23-24-12-14-27(15-13-24)30-22-31(32(33)34)36-35-30;/h3-15,26,32H,2,16-23H2,1H3;1H4.

What are the key properties of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-[4-(2-ethylphenyl)piperidin-1-yl]ethylsulfanyl]aniline;methane?

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-[4-(2-ethylphenyl)piperidin-1-yl]ethylsulfanyl]aniline;methane has a molecular weight of 562.77 g/mol, XLogP of 8.23, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-[4-(2-ethylphenyl)piperidin-1-yl]ethylsulfanyl]aniline;methane is sourced from PubChem (CID 145238798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).