3-[(3Z,4E)-5-[(1-acetylpiperidin-4-yl)amino]-4-(aminomethylidene)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile

C24H27FN4O — CID 89085505

IUPAC3-[(3Z,4E)-5-[(1-acetylpiperidin-4-yl)amino]-4-(aminomethylidene)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile
SMILESC=C/C=c1/cc(C2C=C(C#N)C=C(F)C2)cc(NC2CCN(C(C)=O)CC2)/c1=C/N
InChIInChI=1S/C24H27FN4O/c1-3-4-18-11-20(19-9-17(14-26)10-21(25)12-19)13-24(23(18)15-27)28-22-5-7-29(8-6-22)16(2)30/h3-4,9-11,13,15,19,22,28H,1,5-8,12,27H2,2H3/b18-4-,23-15+
InChIKeyISTUXYVZKJHIDM-AGRHEBMXSA-N
MW406.51 g/mol
LogP2.56
Rot. Bonds4

About 3-[(3Z,4E)-5-[(1-acetylpiperidin-4-yl)amino]-4-(aminomethylidene)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile

3-[(3Z,4E)-5-[(1-acetylpiperidin-4-yl)amino]-4-(aminomethylidene)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile (PubChem CID 89085505) has the molecular formula C24H27FN4O and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-[(3Z,4E)-5-[(1-acetylpiperidin-4-yl)amino]-4-(aminomethylidene)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[(3Z,4E)-5-[(1-acetylpiperidin-4-yl)amino]-4-(aminomethylidene)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile
PubChem CID89085505
Molecular FormulaC24H27FN4O
Molecular Weight406.51 g/mol
Exact Mass406.22
IUPAC Name3-[(3Z,4E)-5-[(1-acetylpiperidin-4-yl)amino]-4-(aminomethylidene)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile
SMILESC=C/C=c1/cc(C2C=C(C#N)C=C(F)C2)cc(NC2CCN(C(C)=O)CC2)/c1=C/N
InChIInChI=1S/C24H27FN4O/c1-3-4-18-11-20(19-9-17(14-26)10-21(25)12-19)13-24(23(18)15-27)28-22-5-7-29(8-6-22)16(2)30/h3-4,9-11,13,15,19,22,28H,1,5-8,12,27H2,2H3/b18-4-,23-15+
InChIKeyISTUXYVZKJHIDM-AGRHEBMXSA-N
XLogP2.56
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-Dihydropyridin-3-yl-[4-[[6-(3-fluorocyclohexa-2,4-dien-1-yl)-2,3-dihydroisoquinolin-8-yl]amino]piperidin-1-yl]methanone
CID 70903981
3-[8-[[1-[(3Z)-3-[(Z)-2-aminoethenyl]-5-fluorohexa-3,5-dienoyl]piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
CID 89085300
3-[(3Z,4E)-4-(aminomethylidene)-3-prop-2-enylidene-5-[[1-[2-(trifluoromethyl)-3,4-dihydropyridine-3-carbonyl]piperidin-4-yl]amino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 89085440
3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
CID 89085504
3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-[2-(2-fluoro-1,2-dihydropyridin-4-yl)acetyl]piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 89085571
N-[3-[[[(4E,6Z)-7-cyano-8-[4-(1,1,1-trifluoropropan-2-ylamino)piperidin-1-yl]nona-4,6-dien-4-yl]amino]methyl]cyclobutyl]prop-2-enamide
CID 173763776
1-(3-Methylbutyl)-2-oxo-4-piperidin-4-ylpyridine-3-carbonitrile
CID 59391419
3-[8-[[1-(4,6-Dimethyl-1,2,3,6-tetrahydropyridine-3-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 70903813
3-[8-[[1-(5-Methyl-1,2-dihydropyridine-6-carbonyl)piperidin-4-yl]amino]-2,3-dihydroisoquinolin-6-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 88905197
3-[(3Z,4E)-4-(aminomethylidene)-5-[[1-(2,6-dimethyl-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 89085301
N-[(4E)-4-[(Z)-2-amino-3-(ethenylamino)prop-2-enylidene]-2,3,4a,5,8,8a-hexahydro-1H-quinolin-6-yl]-N-propylacetamide
CID 89164485
1-[4-[(6-Propan-2-ylcyclohexa-1,5-dien-1-yl)amino]piperidin-1-yl]ethanone
CID 167457003

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,4E)-5-[(1-acetylpiperidin-4-yl)amino]-4-(aminomethylidene)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 3-[(3Z,4E)-5-[(1-acetylpiperidin-4-yl)amino]-4-(aminomethylidene)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile (CID 89085505) is 3-[(3Z,4E)-5-[(1-acetylpiperidin-4-yl)amino]-4-(aminomethylidene)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 3-[(3Z,4E)-5-[(1-acetylpiperidin-4-yl)amino]-4-(aminomethylidene)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-[(3Z,4E)-5-[(1-acetylpiperidin-4-yl)amino]-4-(aminomethylidene)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile is C=C/C=c1/cc(C2C=C(C#N)C=C(F)C2)cc(NC2CCN(C(C)=O)CC2)/c1=C/N.
What is the InChIKey of 3-[(3Z,4E)-5-[(1-acetylpiperidin-4-yl)amino]-4-(aminomethylidene)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is ISTUXYVZKJHIDM-AGRHEBMXSA-N. The full InChI is InChI=1S/C24H27FN4O/c1-3-4-18-11-20(19-9-17(14-26)10-21(25)12-19)13-24(23(18)15-27)28-22-5-7-29(8-6-22)16(2)30/h3-4,9-11,13,15,19,22,28H,1,5-8,12,27H2,2H3/b18-4-,23-15+.
What are the key properties of 3-[(3Z,4E)-5-[(1-acetylpiperidin-4-yl)amino]-4-(aminomethylidene)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile?
3-[(3Z,4E)-5-[(1-acetylpiperidin-4-yl)amino]-4-(aminomethylidene)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 406.51 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,4E)-5-[(1-acetylpiperidin-4-yl)amino]-4-(aminomethylidene)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 89085505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).