N-[(1Z,3E)-3-(4-ethenylpiperidin-1-yl)-5-[3-methyl-4-(trifluoromethyl)phenyl]penta-1,3-dienyl]methanimine

C21H25F3N2 — CID 139574116

IUPACN-[(1Z,3E)-3-(4-ethenylpiperidin-1-yl)-5-[3-methyl-4-(trifluoromethyl)phenyl]penta-1,3-dienyl]methanimine
SMILESC=CC1CCN(C(/C=C\N=C)=C/Cc2ccc(C(F)(F)F)c(C)c2)CC1
InChIInChI=1S/C21H25F3N2/c1-4-17-10-13-26(14-11-17)19(9-12-25-3)7-5-18-6-8-20(16(2)15-18)21(22,23)24/h4,6-9,12,15,17H,1,3,5,10-11,13-14H2,2H3/b12-9-,19-7+
InChIKeyHKAOQFQKUAMDBQ-LTNNMMOKSA-N
MW362.44 g/mol
LogP5.55
Rot. Bonds6

About N-[(1Z,3E)-3-(4-ethenylpiperidin-1-yl)-5-[3-methyl-4-(trifluoromethyl)phenyl]penta-1,3-dienyl]methanimine

N-[(1Z,3E)-3-(4-ethenylpiperidin-1-yl)-5-[3-methyl-4-(trifluoromethyl)phenyl]penta-1,3-dienyl]methanimine (PubChem CID 139574116) has the molecular formula C21H25F3N2 and a molecular weight of 362.44 g/mol. Its IUPAC name is N-[(1Z,3E)-3-(4-ethenylpiperidin-1-yl)-5-[3-methyl-4-(trifluoromethyl)phenyl]penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z,3E)-3-(4-ethenylpiperidin-1-yl)-5-[3-methyl-4-(trifluoromethyl)phenyl]penta-1,3-dienyl]methanimine
PubChem CID139574116
Molecular FormulaC21H25F3N2
Molecular Weight362.44 g/mol
Exact Mass362.20
IUPAC NameN-[(1Z,3E)-3-(4-ethenylpiperidin-1-yl)-5-[3-methyl-4-(trifluoromethyl)phenyl]penta-1,3-dienyl]methanimine
SMILESC=CC1CCN(C(/C=C\N=C)=C/Cc2ccc(C(F)(F)F)c(C)c2)CC1
InChIInChI=1S/C21H25F3N2/c1-4-17-10-13-26(14-11-17)19(9-12-25-3)7-5-18-6-8-20(16(2)15-18)21(22,23)24/h4,6-9,12,15,17H,1,3,5,10-11,13-14H2,2H3/b12-9-,19-7+
InChIKeyHKAOQFQKUAMDBQ-LTNNMMOKSA-N
XLogP5.55
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.44
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-3-(4-ethenylpiperidin-1-yl)-5-[3-methyl-4-(trifluoromethyl)phenyl]penta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1Z,3E)-3-(4-ethenylpiperidin-1-yl)-5-[3-methyl-4-(trifluoromethyl)phenyl]penta-1,3-dienyl]methanimine (CID 139574116) is N-[(1Z,3E)-3-(4-ethenylpiperidin-1-yl)-5-[3-methyl-4-(trifluoromethyl)phenyl]penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1Z,3E)-3-(4-ethenylpiperidin-1-yl)-5-[3-methyl-4-(trifluoromethyl)phenyl]penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1Z,3E)-3-(4-ethenylpiperidin-1-yl)-5-[3-methyl-4-(trifluoromethyl)phenyl]penta-1,3-dienyl]methanimine is C=CC1CCN(C(/C=C\N=C)=C/Cc2ccc(C(F)(F)F)c(C)c2)CC1.
What is the InChIKey of N-[(1Z,3E)-3-(4-ethenylpiperidin-1-yl)-5-[3-methyl-4-(trifluoromethyl)phenyl]penta-1,3-dienyl]methanimine?
The InChIKey is HKAOQFQKUAMDBQ-LTNNMMOKSA-N. The full InChI is InChI=1S/C21H25F3N2/c1-4-17-10-13-26(14-11-17)19(9-12-25-3)7-5-18-6-8-20(16(2)15-18)21(22,23)24/h4,6-9,12,15,17H,1,3,5,10-11,13-14H2,2H3/b12-9-,19-7+.
What are the key properties of N-[(1Z,3E)-3-(4-ethenylpiperidin-1-yl)-5-[3-methyl-4-(trifluoromethyl)phenyl]penta-1,3-dienyl]methanimine?
N-[(1Z,3E)-3-(4-ethenylpiperidin-1-yl)-5-[3-methyl-4-(trifluoromethyl)phenyl]penta-1,3-dienyl]methanimine has a molecular weight of 362.44 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-3-(4-ethenylpiperidin-1-yl)-5-[3-methyl-4-(trifluoromethyl)phenyl]penta-1,3-dienyl]methanimine is sourced from PubChem (CID 139574116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).