1-[4-[(Z)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-[methyl(pyridin-2-yl)amino]ethanone

C26H17ClF10N2O2 — CID 161443111

About 1-[4-[(Z)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-[methyl(pyridin-2-yl)amino]ethanone

1-[4-[(Z)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-[methyl(pyridin-2-yl)amino]ethanone (PubChem CID 161443111) has the molecular formula C26H17ClF10N2O2 and a molecular weight of 614.87 g/mol. Its IUPAC name is 1-[4-[(Z)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-[methyl(pyridin-2-yl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(Z)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-[methyl(pyridin-2-yl)amino]ethanone
• PubChem CID: 161443111
• Molecular Formula: C26H17ClF10N2O2
• Molecular Weight: 614.87 g/mol
• Exact Mass: 614.08
• IUPAC Name: 1-[4-[(Z)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-[methyl(pyridin-2-yl)amino]ethanone
• SMILES: CN(CC(=O)c1ccc(/C(F)=C/C(c2ccc(OC(F)(F)F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C26H17ClF10N2O2/c1-39(23-4-2-3-9-38-23)13-21(40)16-7-5-15(10-18(16)25(32,33)34)20(28)12-17(24(29,30)31)14-6-8-22(19(27)11-14)41-26(35,36)37/h2-12,17H,13H2,1H3/b20-12-
• InChIKey: VZNTXOISOVVLLR-NDENLUEZSA-N
• XLogP: 8.63
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.87
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-[methyl(pyridin-2-yl)amino]ethanone?

The IUPAC name of 1-[4-[(Z)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-[methyl(pyridin-2-yl)amino]ethanone (CID 161443111) is 1-[4-[(Z)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-[methyl(pyridin-2-yl)amino]ethanone.

What is the SMILES notation for 1-[4-[(Z)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-[methyl(pyridin-2-yl)amino]ethanone?

The canonical SMILES for 1-[4-[(Z)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-[methyl(pyridin-2-yl)amino]ethanone is CN(CC(=O)c1ccc(/C(F)=C/C(c2ccc(OC(F)(F)F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)c1ccccn1.

What is the InChIKey of 1-[4-[(Z)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-[methyl(pyridin-2-yl)amino]ethanone?

The InChIKey is VZNTXOISOVVLLR-NDENLUEZSA-N. The full InChI is InChI=1S/C26H17ClF10N2O2/c1-39(23-4-2-3-9-38-23)13-21(40)16-7-5-15(10-18(16)25(32,33)34)20(28)12-17(24(29,30)31)14-6-8-22(19(27)11-14)41-26(35,36)37/h2-12,17H,13H2,1H3/b20-12-.

What are the key properties of 1-[4-[(Z)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-[methyl(pyridin-2-yl)amino]ethanone?

1-[4-[(Z)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-[methyl(pyridin-2-yl)amino]ethanone has a molecular weight of 614.87 g/mol, XLogP of 8.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(Z)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,4,4,4-tetrafluorobut-1-enyl]-2-(trifluoromethyl)phenyl]-2-[methyl(pyridin-2-yl)amino]ethanone is sourced from PubChem (CID 161443111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).