ethane;(1E,3Z,5E)-2-ethenyl-1-N-[1-(methylamino)ethenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,3,5-triene-1,3,6-triamine

C20H34F3N5 — CID 165128867

IUPACethane;(1E,3Z,5E)-2-ethenyl-1-N-[1-(methylamino)ethenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,3,5-triene-1,3,6-triamine
SMILESC=CC(=C\NC(=C)NC)/C(N)=C/C(=C(/C)N)N1CCC(C(F)(F)F)CC1.CC
InChIInChI=1S/C18H28F3N5.C2H6/c1-5-14(11-25-13(3)24-4)16(23)10-17(12(2)22)26-8-6-15(7-9-26)18(19,20)21;1-2/h5,10-11,15,24-25H,1,3,6-9,22-23H2,2,4H3;1-2H3/b14-11+,16-10-,17-12+;
InChIKeyOKZXKZQSSZRJGN-OVXAKHNVSA-N
MW401.52 g/mol
LogP3.67
Rot. Bonds7

About ethane;(1E,3Z,5E)-2-ethenyl-1-N-[1-(methylamino)ethenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,3,5-triene-1,3,6-triamine

ethane;(1E,3Z,5E)-2-ethenyl-1-N-[1-(methylamino)ethenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,3,5-triene-1,3,6-triamine (PubChem CID 165128867) has the molecular formula C20H34F3N5 and a molecular weight of 401.52 g/mol. Its IUPAC name is ethane;(1E,3Z,5E)-2-ethenyl-1-N-[1-(methylamino)ethenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,3,5-triene-1,3,6-triamine.

Molecular Properties

Compound Nameethane;(1E,3Z,5E)-2-ethenyl-1-N-[1-(methylamino)ethenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,3,5-triene-1,3,6-triamine
PubChem CID165128867
Molecular FormulaC20H34F3N5
Molecular Weight401.52 g/mol
Exact Mass401.28
IUPAC Nameethane;(1E,3Z,5E)-2-ethenyl-1-N-[1-(methylamino)ethenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,3,5-triene-1,3,6-triamine
SMILESC=CC(=C\NC(=C)NC)/C(N)=C/C(=C(/C)N)N1CCC(C(F)(F)F)CC1.CC
InChIInChI=1S/C18H28F3N5.C2H6/c1-5-14(11-25-13(3)24-4)16(23)10-17(12(2)22)26-8-6-15(7-9-26)18(19,20)21;1-2/h5,10-11,15,24-25H,1,3,6-9,22-23H2,2,4H3;1-2H3/b14-11+,16-10-,17-12+;
InChIKeyOKZXKZQSSZRJGN-OVXAKHNVSA-N
XLogP3.67
TPSA79.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;(1E,3Z,5E)-2-ethenyl-1-N-[1-(methylamino)ethenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,3,5-triene-1,3,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(1E,3Z,5E)-2-ethenyl-1-N-[1-(methylamino)ethenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,3,5-triene-1,3,6-triamine?
The IUPAC name of ethane;(1E,3Z,5E)-2-ethenyl-1-N-[1-(methylamino)ethenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,3,5-triene-1,3,6-triamine (CID 165128867) is ethane;(1E,3Z,5E)-2-ethenyl-1-N-[1-(methylamino)ethenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,3,5-triene-1,3,6-triamine.
What is the SMILES notation for ethane;(1E,3Z,5E)-2-ethenyl-1-N-[1-(methylamino)ethenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,3,5-triene-1,3,6-triamine?
The canonical SMILES for ethane;(1E,3Z,5E)-2-ethenyl-1-N-[1-(methylamino)ethenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,3,5-triene-1,3,6-triamine is C=CC(=C\NC(=C)NC)/C(N)=C/C(=C(/C)N)N1CCC(C(F)(F)F)CC1.CC.
What is the InChIKey of ethane;(1E,3Z,5E)-2-ethenyl-1-N-[1-(methylamino)ethenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,3,5-triene-1,3,6-triamine?
The InChIKey is OKZXKZQSSZRJGN-OVXAKHNVSA-N. The full InChI is InChI=1S/C18H28F3N5.C2H6/c1-5-14(11-25-13(3)24-4)16(23)10-17(12(2)22)26-8-6-15(7-9-26)18(19,20)21;1-2/h5,10-11,15,24-25H,1,3,6-9,22-23H2,2,4H3;1-2H3/b14-11+,16-10-,17-12+;.
What are the key properties of ethane;(1E,3Z,5E)-2-ethenyl-1-N-[1-(methylamino)ethenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,3,5-triene-1,3,6-triamine?
ethane;(1E,3Z,5E)-2-ethenyl-1-N-[1-(methylamino)ethenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,3,5-triene-1,3,6-triamine has a molecular weight of 401.52 g/mol, XLogP of 3.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,3Z,5E)-2-ethenyl-1-N-[1-(methylamino)ethenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]hepta-1,3,5-triene-1,3,6-triamine is sourced from PubChem (CID 165128867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).