(3E,4E)-2-methyl-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-4-propylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide

C21H30F3N3O — CID 163957088

IUPAC(3E,4E)-2-methyl-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-4-propylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC/C=c1\ccc(C(=O)NCC(F)(F)F)c(C)\c1=C\N(C)CC1CCNCC1
InChIInChI=1S/C21H30F3N3O/c1-4-5-17-6-7-18(20(28)26-14-21(22,23)24)15(2)19(17)13-27(3)12-16-8-10-25-11-9-16/h5-7,13,16,25H,4,8-12,14H2,1-3H3,(H,26,28)/b17-5+,19-13-
InChIKeySEHNZITZLDJNAS-IJGKCEHHSA-N
MW397.49 g/mol
LogP2.15
Rot. Bonds6

About (3E,4E)-2-methyl-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-4-propylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide

(3E,4E)-2-methyl-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-4-propylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 163957088) has the molecular formula C21H30F3N3O and a molecular weight of 397.49 g/mol. Its IUPAC name is (3E,4E)-2-methyl-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-4-propylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E,4E)-2-methyl-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-4-propylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID163957088
Molecular FormulaC21H30F3N3O
Molecular Weight397.49 g/mol
Exact Mass397.23
IUPAC Name(3E,4E)-2-methyl-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-4-propylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC/C=c1\ccc(C(=O)NCC(F)(F)F)c(C)\c1=C\N(C)CC1CCNCC1
InChIInChI=1S/C21H30F3N3O/c1-4-5-17-6-7-18(20(28)26-14-21(22,23)24)15(2)19(17)13-27(3)12-16-8-10-25-11-9-16/h5-7,13,16,25H,4,8-12,14H2,1-3H3,(H,26,28)/b17-5+,19-13-
InChIKeySEHNZITZLDJNAS-IJGKCEHHSA-N
XLogP2.15
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3E,4E)-2-methyl-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-4-propylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide with MolForge

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Related Compounds

1-(6-oxo-1,6-dihydropyridine-3-carbonyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 49676921
N-({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-4-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
CID 56710306
1-(piperidin-4-ylmethyl)-5-(trifluoromethyl)pyridin-2(1H)-one
CID 55171098
1-(Difluoromethyl)-4-piperidin-4-ylpyridin-2-one
CID 59627430
1-(Difluoromethyl)-5-piperidin-4-ylpyridin-2-one
CID 59627442
(4,4-Difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 70224442
2,2,2-trifluoro-N-[(2-piperidin-4-yl-1,2-dihydropyridin-4-yl)methyl]acetamide;dihydrochloride
CID 87327322
2,2,2-trifluoro-N-[(E)-2-methylidene-4-piperidin-4-ylpent-3-enyl]acetamide
CID 88940834
(3E,5Z)-6-amino-N-[[1-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-4-yl]methyl]-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienamide
CID 89119692
2,2,2-trifluoro-N-(2-methylidene-4-piperidin-4-ylpent-3-enyl)acetamide
CID 123222641
N-(2,2-difluorobutyl)-9-ethyl-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123247620
N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
CID 123309000

Frequently Asked Questions

What is the IUPAC name of (3E,4E)-2-methyl-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-4-propylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E,4E)-2-methyl-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-4-propylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide (CID 163957088) is (3E,4E)-2-methyl-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-4-propylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3E,4E)-2-methyl-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-4-propylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E,4E)-2-methyl-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-4-propylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide is CC/C=c1\ccc(C(=O)NCC(F)(F)F)c(C)\c1=C\N(C)CC1CCNCC1.
What is the InChIKey of (3E,4E)-2-methyl-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-4-propylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is SEHNZITZLDJNAS-IJGKCEHHSA-N. The full InChI is InChI=1S/C21H30F3N3O/c1-4-5-17-6-7-18(20(28)26-14-21(22,23)24)15(2)19(17)13-27(3)12-16-8-10-25-11-9-16/h5-7,13,16,25H,4,8-12,14H2,1-3H3,(H,26,28)/b17-5+,19-13-.
What are the key properties of (3E,4E)-2-methyl-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-4-propylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide?
(3E,4E)-2-methyl-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-4-propylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 397.49 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-2-methyl-3-[[methyl(piperidin-4-ylmethyl)amino]methylidene]-4-propylidene-N-(2,2,2-trifluoroethyl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 163957088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).