N-[(5Z,6E)-6-(aminomethylidene)-5-prop-2-enylidene-3-[5-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexa-1,3-dien-1-yl]piperidin-4-amine

C21H27F3N4 — CID 89085364

IUPACN-[(5Z,6E)-6-(aminomethylidene)-5-prop-2-enylidene-3-[5-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexa-1,3-dien-1-yl]piperidin-4-amine
SMILESC=C/C=c1/cc(C2C=C(C(F)(F)F)CNC2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C21H27F3N4/c1-2-3-14-8-15(16-9-17(13-27-12-16)21(22,23)24)10-20(19(14)11-25)28-18-4-6-26-7-5-18/h2-3,8-11,16,18,26-28H,1,4-7,12-13,25H2/b14-3-,19-11+
InChIKeyLECGMHWQDBDGEK-SAYNXBTGSA-N
MW392.47 g/mol
LogP1.69
Rot. Bonds4

About N-[(5Z,6E)-6-(aminomethylidene)-5-prop-2-enylidene-3-[5-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexa-1,3-dien-1-yl]piperidin-4-amine

N-[(5Z,6E)-6-(aminomethylidene)-5-prop-2-enylidene-3-[5-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexa-1,3-dien-1-yl]piperidin-4-amine (PubChem CID 89085364) has the molecular formula C21H27F3N4 and a molecular weight of 392.47 g/mol. Its IUPAC name is N-[(5Z,6E)-6-(aminomethylidene)-5-prop-2-enylidene-3-[5-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexa-1,3-dien-1-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(5Z,6E)-6-(aminomethylidene)-5-prop-2-enylidene-3-[5-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexa-1,3-dien-1-yl]piperidin-4-amine
PubChem CID89085364
Molecular FormulaC21H27F3N4
Molecular Weight392.47 g/mol
Exact Mass392.22
IUPAC NameN-[(5Z,6E)-6-(aminomethylidene)-5-prop-2-enylidene-3-[5-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexa-1,3-dien-1-yl]piperidin-4-amine
SMILESC=C/C=c1/cc(C2C=C(C(F)(F)F)CNC2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C21H27F3N4/c1-2-3-14-8-15(16-9-17(13-27-12-16)21(22,23)24)10-20(19(14)11-25)28-18-4-6-26-7-5-18/h2-3,8-11,16,18,26-28H,1,4-7,12-13,25H2/b14-3-,19-11+
InChIKeyLECGMHWQDBDGEK-SAYNXBTGSA-N
XLogP1.69
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5Z,6E)-6-(aminomethylidene)-5-prop-2-enylidene-3-[5-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The IUPAC name of N-[(5Z,6E)-6-(aminomethylidene)-5-prop-2-enylidene-3-[5-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexa-1,3-dien-1-yl]piperidin-4-amine (CID 89085364) is N-[(5Z,6E)-6-(aminomethylidene)-5-prop-2-enylidene-3-[5-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexa-1,3-dien-1-yl]piperidin-4-amine.
What is the SMILES notation for N-[(5Z,6E)-6-(aminomethylidene)-5-prop-2-enylidene-3-[5-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The canonical SMILES for N-[(5Z,6E)-6-(aminomethylidene)-5-prop-2-enylidene-3-[5-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexa-1,3-dien-1-yl]piperidin-4-amine is C=C/C=c1/cc(C2C=C(C(F)(F)F)CNC2)cc(NC2CCNCC2)/c1=C/N.
What is the InChIKey of N-[(5Z,6E)-6-(aminomethylidene)-5-prop-2-enylidene-3-[5-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The InChIKey is LECGMHWQDBDGEK-SAYNXBTGSA-N. The full InChI is InChI=1S/C21H27F3N4/c1-2-3-14-8-15(16-9-17(13-27-12-16)21(22,23)24)10-20(19(14)11-25)28-18-4-6-26-7-5-18/h2-3,8-11,16,18,26-28H,1,4-7,12-13,25H2/b14-3-,19-11+.
What are the key properties of N-[(5Z,6E)-6-(aminomethylidene)-5-prop-2-enylidene-3-[5-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexa-1,3-dien-1-yl]piperidin-4-amine?
N-[(5Z,6E)-6-(aminomethylidene)-5-prop-2-enylidene-3-[5-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexa-1,3-dien-1-yl]piperidin-4-amine has a molecular weight of 392.47 g/mol, XLogP of 1.69, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z,6E)-6-(aminomethylidene)-5-prop-2-enylidene-3-[5-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-3-yl]cyclohexa-1,3-dien-1-yl]piperidin-4-amine is sourced from PubChem (CID 89085364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).