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

C32H32F3N5O2S — CID 44912081

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

4-tert-butyl-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44912081) has the molecular formula C32H32F3N5O2S and a molecular weight of 607.70 g/mol. Its IUPAC name is 4-tert-butyl-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 44912081
• Molecular Formula: C32H32F3N5O2S
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.22
• IUPAC Name: 4-tert-butyl-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C32H32F3N5O2S/c1-31(2,3)23-15-13-22(14-16-23)29(42)36-19-27-37-38-30(40(27)25-11-6-10-24(18-25)32(33,34)35)43-20-28(41)39-17-7-9-21-8-4-5-12-26(21)39/h4-6,8,10-16,18H,7,9,17,19-20H2,1-3H3,(H,36,42)
• InChIKey: SENYBPNKBCOPCB-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (CID 44912081) is 4-tert-butyl-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.

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

The canonical SMILES for 4-tert-butyl-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2cccc(C(F)(F)F)c2)cc1.

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

The InChIKey is SENYBPNKBCOPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O2S/c1-31(2,3)23-15-13-22(14-16-23)29(42)36-19-27-37-38-30(40(27)25-11-6-10-24(18-25)32(33,34)35)43-20-28(41)39-17-7-9-21-8-4-5-12-26(21)39/h4-6,8,10-16,18H,7,9,17,19-20H2,1-3H3,(H,36,42).

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

4-tert-butyl-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 607.70 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44912081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).