2-(4-chlorophenoxy)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide

C27H19Cl2F6N5O3S — CID 44911656

About 2-(4-chlorophenoxy)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide

2-(4-chlorophenoxy)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 44911656) has the molecular formula C27H19Cl2F6N5O3S and a molecular weight of 678.44 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide
• PubChem CID: 44911656
• Molecular Formula: C27H19Cl2F6N5O3S
• Molecular Weight: 678.44 g/mol
• Exact Mass: 677.05
• IUPAC Name: 2-(4-chlorophenoxy)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide
• SMILES: O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H19Cl2F6N5O3S/c28-17-5-7-19(8-6-17)43-13-23(41)36-12-22-38-39-25(40(22)18-3-1-2-15(10-18)26(30,31)32)44-14-24(42)37-21-11-16(27(33,34)35)4-9-20(21)29/h1-11H,12-14H2,(H,36,41)(H,37,42)
• InChIKey: CYKAYNJCRPCBNH-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.44
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide (CID 44911656) is 2-(4-chlorophenoxy)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide is O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide?

The InChIKey is CYKAYNJCRPCBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2F6N5O3S/c28-17-5-7-19(8-6-17)43-13-23(41)36-12-22-38-39-25(40(22)18-3-1-2-15(10-18)26(30,31)32)44-14-24(42)37-21-11-16(27(33,34)35)4-9-20(21)29/h1-11H,12-14H2,(H,36,41)(H,37,42).

What are the key properties of 2-(4-chlorophenoxy)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide?

2-(4-chlorophenoxy)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 678.44 g/mol, XLogP of 7.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 44911656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).