3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[[1-(1-ethenylazetidin-3-yl)piperidin-4-yl]-methylidene-λ4-sulfanyl]aniline

C28H32ClF2N5S — CID 145238369

About 3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[[1-(1-ethenylazetidin-3-yl)piperidin-4-yl]-methylidene-λ4-sulfanyl]aniline

3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[[1-(1-ethenylazetidin-3-yl)piperidin-4-yl]-methylidene-λ4-sulfanyl]aniline (PubChem CID 145238369) has the molecular formula C28H32ClF2N5S and a molecular weight of 544.12 g/mol. Its IUPAC name is 3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[[1-(1-ethenylazetidin-3-yl)piperidin-4-yl]-methylidene-λ4-sulfanyl]aniline.

Molecular Properties

• Compound Name: 3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[[1-(1-ethenylazetidin-3-yl)piperidin-4-yl]-methylidene-λ4-sulfanyl]aniline
• PubChem CID: 145238369
• Molecular Formula: C28H32ClF2N5S
• Molecular Weight: 544.12 g/mol
• Exact Mass: 543.20
• IUPAC Name: 3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[[1-(1-ethenylazetidin-3-yl)piperidin-4-yl]-methylidene-λ4-sulfanyl]aniline
• SMILES: C=CN1CC(N2CCC(S(=C)N(Cc3ccc(C4=NN=C(C(F)F)C4)cc3)c3cccc(Cl)c3)CC2)C1
• InChI: InChI=1S/C28H32ClF2N5S/c1-3-34-18-24(19-34)35-13-11-25(12-14-35)37(2)36(23-6-4-5-22(29)15-23)17-20-7-9-21(10-8-20)26-16-27(28(30)31)33-32-26/h3-10,15,24-25,28H,1-2,11-14,16-19H2
• InChIKey: YVHGGMFNSDYQEJ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 34.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.12
LogP ≤ 5	6.07
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 3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[[1-(1-ethenylazetidin-3-yl)piperidin-4-yl]-methylidene-λ4-sulfanyl]aniline?

The IUPAC name of 3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[[1-(1-ethenylazetidin-3-yl)piperidin-4-yl]-methylidene-λ4-sulfanyl]aniline (CID 145238369) is 3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[[1-(1-ethenylazetidin-3-yl)piperidin-4-yl]-methylidene-λ4-sulfanyl]aniline.

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

The canonical SMILES for 3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[[1-(1-ethenylazetidin-3-yl)piperidin-4-yl]-methylidene-λ4-sulfanyl]aniline is C=CN1CC(N2CCC(S(=C)N(Cc3ccc(C4=NN=C(C(F)F)C4)cc3)c3cccc(Cl)c3)CC2)C1.

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

The InChIKey is YVHGGMFNSDYQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF2N5S/c1-3-34-18-24(19-34)35-13-11-25(12-14-35)37(2)36(23-6-4-5-22(29)15-23)17-20-7-9-21(10-8-20)26-16-27(28(30)31)33-32-26/h3-10,15,24-25,28H,1-2,11-14,16-19H2.

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

3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[[1-(1-ethenylazetidin-3-yl)piperidin-4-yl]-methylidene-λ4-sulfanyl]aniline has a molecular weight of 544.12 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[[1-(1-ethenylazetidin-3-yl)piperidin-4-yl]-methylidene-λ4-sulfanyl]aniline is sourced from PubChem (CID 145238369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).