2-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enylidene]propanedinitrile

C21H14F5N3S — CID 59648800

IUPAC2-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C(/C=C/c1ccc(N2CCCCC2)s1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H14F5N3S/c22-17-16(18(23)20(25)21(26)19(17)24)14(12(10-27)11-28)6-4-13-5-7-15(30-13)29-8-2-1-3-9-29/h4-7H,1-3,8-9H2/b6-4+
InChIKeyXDGILYDIHHYXFB-GQCTYLIASA-N
MW435.42 g/mol
LogP5.95
Rot. Bonds4

About 2-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enylidene]propanedinitrile

2-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enylidene]propanedinitrile (PubChem CID 59648800) has the molecular formula C21H14F5N3S and a molecular weight of 435.42 g/mol. Its IUPAC name is 2-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enylidene]propanedinitrile
PubChem CID59648800
Molecular FormulaC21H14F5N3S
Molecular Weight435.42 g/mol
Exact Mass435.08
IUPAC Name2-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=C(/C=C/c1ccc(N2CCCCC2)s1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H14F5N3S/c22-17-16(18(23)20(25)21(26)19(17)24)14(12(10-27)11-28)6-4-13-5-7-15(30-13)29-8-2-1-3-9-29/h4-7H,1-3,8-9H2/b6-4+
InChIKeyXDGILYDIHHYXFB-GQCTYLIASA-N
XLogP5.95
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enylidene]propanedinitrile (CID 59648800) is 2-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enylidene]propanedinitrile is N#CC(C#N)=C(/C=C/c1ccc(N2CCCCC2)s1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enylidene]propanedinitrile?
The InChIKey is XDGILYDIHHYXFB-GQCTYLIASA-N. The full InChI is InChI=1S/C21H14F5N3S/c22-17-16(18(23)20(25)21(26)19(17)24)14(12(10-27)11-28)6-4-13-5-7-15(30-13)29-8-2-1-3-9-29/h4-7H,1-3,8-9H2/b6-4+.
What are the key properties of 2-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enylidene]propanedinitrile?
2-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enylidene]propanedinitrile has a molecular weight of 435.42 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(2,3,4,5,6-pentafluorophenyl)-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 59648800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).