N-[[4-(4-fluorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide

C33H28F2N6O4S2 — CID 3552932

About N-[[4-(4-fluorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide

N-[[4-(4-fluorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide (PubChem CID 3552932) has the molecular formula C33H28F2N6O4S2 and a molecular weight of 674.76 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-(4-fluorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
• PubChem CID: 3552932
• Molecular Formula: C33H28F2N6O4S2
• Molecular Weight: 674.76 g/mol
• Exact Mass: 674.16
• IUPAC Name: N-[[4-(4-fluorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)n2-c2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C33H28F2N6O4S2/c1-44-27-14-7-21(16-28(27)45-2)32(43)36-18-30-37-38-33(40(30)24-12-10-23(35)11-13-24)47-19-31(42)41-26(20-5-8-22(34)9-6-20)17-25(39-41)29-4-3-15-46-29/h3-16,26H,17-19H2,1-2H3,(H,36,43)
• InChIKey: HGOOWRCICZEYTC-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.76
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[[4-(4-fluorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide (CID 3552932) is N-[[4-(4-fluorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[[4-(4-fluorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[[4-(4-fluorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)n2-c2ccc(F)cc2)cc1OC.

What is the InChIKey of N-[[4-(4-fluorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?

The InChIKey is HGOOWRCICZEYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N6O4S2/c1-44-27-14-7-21(16-28(27)45-2)32(43)36-18-30-37-38-33(40(30)24-12-10-23(35)11-13-24)47-19-31(42)41-26(20-5-8-22(34)9-6-20)17-25(39-41)29-4-3-15-46-29/h3-16,26H,17-19H2,1-2H3,(H,36,43).

What are the key properties of N-[[4-(4-fluorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide?

N-[[4-(4-fluorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 674.76 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-fluorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3552932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).