13-[4-[5-(3,5-difluorophenyl)-2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane

C33H38F3N3S3 — CID 45102267

About 13-[4-[5-(3,5-difluorophenyl)-2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane

13-[4-[5-(3,5-difluorophenyl)-2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane (PubChem CID 45102267) has the molecular formula C33H38F3N3S3 and a molecular weight of 629.88 g/mol. Its IUPAC name is 13-[4-[5-(3,5-difluorophenyl)-2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane.

Molecular Properties

• Compound Name: 13-[4-[5-(3,5-difluorophenyl)-2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane
• PubChem CID: 45102267
• Molecular Formula: C33H38F3N3S3
• Molecular Weight: 629.88 g/mol
• Exact Mass: 629.22
• IUPAC Name: 13-[4-[5-(3,5-difluorophenyl)-2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane
• SMILES: Fc1cc(F)cc(C2=NN(c3cccc(F)c3)C(c3ccc(N4CCCSCCCSCCCSCCC4)cc3)C2)c1
• InChI: InChI=1S/C33H38F3N3S3/c34-27-6-1-7-31(23-27)39-33(24-32(37-39)26-20-28(35)22-29(36)21-26)25-8-10-30(11-9-25)38-12-2-14-40-16-4-18-42-19-5-17-41-15-3-13-38/h1,6-11,20-23,33H,2-5,12-19,24H2
• InChIKey: VSIHHYWABJMNBW-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 18.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.88
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[4-[5-(3,5-difluorophenyl)-2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane?

The IUPAC name of 13-[4-[5-(3,5-difluorophenyl)-2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane (CID 45102267) is 13-[4-[5-(3,5-difluorophenyl)-2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane.

What is the SMILES notation for 13-[4-[5-(3,5-difluorophenyl)-2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane?

The canonical SMILES for 13-[4-[5-(3,5-difluorophenyl)-2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane is Fc1cc(F)cc(C2=NN(c3cccc(F)c3)C(c3ccc(N4CCCSCCCSCCCSCCC4)cc3)C2)c1.

What is the InChIKey of 13-[4-[5-(3,5-difluorophenyl)-2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane?

The InChIKey is VSIHHYWABJMNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N3S3/c34-27-6-1-7-31(23-27)39-33(24-32(37-39)26-20-28(35)22-29(36)21-26)25-8-10-30(11-9-25)38-12-2-14-40-16-4-18-42-19-5-17-41-15-3-13-38/h1,6-11,20-23,33H,2-5,12-19,24H2.

What are the key properties of 13-[4-[5-(3,5-difluorophenyl)-2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane?

13-[4-[5-(3,5-difluorophenyl)-2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane has a molecular weight of 629.88 g/mol, XLogP of 9.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-[5-(3,5-difluorophenyl)-2-(3-fluorophenyl)-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane is sourced from PubChem (CID 45102267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).