N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide

C34H36F3N5O5S — CID 44911531

About N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide

N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide (PubChem CID 44911531) has the molecular formula C34H36F3N5O5S and a molecular weight of 683.75 g/mol. Its IUPAC name is N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
• PubChem CID: 44911531
• Molecular Formula: C34H36F3N5O5S
• Molecular Weight: 683.75 g/mol
• Exact Mass: 683.24
• IUPAC Name: N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
• SMILES: CCOc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2cccc(C(F)(F)F)c2)cc(OCC)c1OCC
• InChI: InChI=1S/C34H36F3N5O5S/c1-4-45-27-17-23(18-28(46-5-2)31(27)47-6-3)32(44)38-20-29-39-40-33(42(29)25-14-9-13-24(19-25)34(35,36)37)48-21-30(43)41-16-10-12-22-11-7-8-15-26(22)41/h7-9,11,13-15,17-19H,4-6,10,12,16,20-21H2,1-3H3,(H,38,44)
• InChIKey: POVARXYVMGVJIO-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.75
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?

The IUPAC name of N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide (CID 44911531) is N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide.

What is the SMILES notation for N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?

The canonical SMILES for N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2cccc(C(F)(F)F)c2)cc(OCC)c1OCC.

What is the InChIKey of N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?

The InChIKey is POVARXYVMGVJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O5S/c1-4-45-27-17-23(18-28(46-5-2)31(27)47-6-3)32(44)38-20-29-39-40-33(42(29)25-14-9-13-24(19-25)34(35,36)37)48-21-30(43)41-16-10-12-22-11-7-8-15-26(22)41/h7-9,11,13-15,17-19H,4-6,10,12,16,20-21H2,1-3H3,(H,38,44).

What are the key properties of N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide?

N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide has a molecular weight of 683.75 g/mol, XLogP of 6.48, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 44911531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).