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

C29H24Cl2F3N5O3S — CID 44911710

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

2-(2,4-dichlorophenoxy)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 44911710) has the molecular formula C29H24Cl2F3N5O3S and a molecular weight of 650.51 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide
• PubChem CID: 44911710
• Molecular Formula: C29H24Cl2F3N5O3S
• Molecular Weight: 650.51 g/mol
• Exact Mass: 649.09
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide
• SMILES: O=C(COc1ccc(Cl)cc1Cl)NCc1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H24Cl2F3N5O3S/c30-20-10-11-24(22(31)14-20)42-16-26(40)35-15-25-36-37-28(39(25)21-8-3-7-19(13-21)29(32,33)34)43-17-27(41)38-12-4-6-18-5-1-2-9-23(18)38/h1-3,5,7-11,13-14H,4,6,12,15-17H2,(H,35,40)
• InChIKey: ZHHBYACYDUWBNS-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.51
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide (CID 44911710) is 2-(2,4-dichlorophenoxy)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide.

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

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide is O=C(COc1ccc(Cl)cc1Cl)NCc1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1cccc(C(F)(F)F)c1.

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

The InChIKey is ZHHBYACYDUWBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2F3N5O3S/c30-20-10-11-24(22(31)14-20)42-16-26(40)35-15-25-36-37-28(39(25)21-8-3-7-19(13-21)29(32,33)34)43-17-27(41)38-12-4-6-18-5-1-2-9-23(18)38/h1-3,5,7-11,13-14H,4,6,12,15-17H2,(H,35,40).

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

2-(2,4-dichlorophenoxy)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 650.51 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 44911710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).