(6E)-2-[7-[[(3Z)-2-cyano-3-(1-cyanoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2-difluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile

C31H39F2N5 — CID 164996475

IUPAC(6E)-2-[7-[[(3Z)-2-cyano-3-(1-cyanoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2-difluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile
SMILESC/C(C#N)=C1\CC(C)(C)CC(NCCCCCCCC2=C(C#N)/C(=C(\C#N)C(F)F)CC(C)(C)C2)=C1C#N
InChIInChI=1S/C31H39F2N5/c1-21(17-34)23-14-31(4,5)16-28(26(23)19-36)38-12-10-8-6-7-9-11-22-13-30(2,3)15-24(25(22)18-35)27(20-37)29(32)33/h29,38H,6-16H2,1-5H3/b23-21-,27-24+
InChIKeyUARUSYXPSJZDSF-QNCBELBMSA-N
MW519.68 g/mol
LogP8.08
Rot. Bonds10

About (6E)-2-[7-[[(3Z)-2-cyano-3-(1-cyanoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2-difluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile

(6E)-2-[7-[[(3Z)-2-cyano-3-(1-cyanoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2-difluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile (PubChem CID 164996475) has the molecular formula C31H39F2N5 and a molecular weight of 519.68 g/mol. Its IUPAC name is (6E)-2-[7-[[(3Z)-2-cyano-3-(1-cyanoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2-difluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name(6E)-2-[7-[[(3Z)-2-cyano-3-(1-cyanoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2-difluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile
PubChem CID164996475
Molecular FormulaC31H39F2N5
Molecular Weight519.68 g/mol
Exact Mass519.32
IUPAC Name(6E)-2-[7-[[(3Z)-2-cyano-3-(1-cyanoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2-difluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile
SMILESC/C(C#N)=C1\CC(C)(C)CC(NCCCCCCCC2=C(C#N)/C(=C(\C#N)C(F)F)CC(C)(C)C2)=C1C#N
InChIInChI=1S/C31H39F2N5/c1-21(17-34)23-14-31(4,5)16-28(26(23)19-36)38-12-10-8-6-7-9-11-22-13-30(2,3)15-24(25(22)18-35)27(20-37)29(32)33/h29,38H,6-16H2,1-5H3/b23-21-,27-24+
InChIKeyUARUSYXPSJZDSF-QNCBELBMSA-N
XLogP8.08
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.68
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6E)-2-[7-[[(3Z)-2-cyano-3-(1-cyanoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2-difluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6E)-2-[7-[[(3Z)-2-cyano-3-(1-cyanoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2-difluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile?
The IUPAC name of (6E)-2-[7-[[(3Z)-2-cyano-3-(1-cyanoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2-difluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile (CID 164996475) is (6E)-2-[7-[[(3Z)-2-cyano-3-(1-cyanoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2-difluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile.
What is the SMILES notation for (6E)-2-[7-[[(3Z)-2-cyano-3-(1-cyanoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2-difluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile?
The canonical SMILES for (6E)-2-[7-[[(3Z)-2-cyano-3-(1-cyanoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2-difluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile is C/C(C#N)=C1\CC(C)(C)CC(NCCCCCCCC2=C(C#N)/C(=C(\C#N)C(F)F)CC(C)(C)C2)=C1C#N.
What is the InChIKey of (6E)-2-[7-[[(3Z)-2-cyano-3-(1-cyanoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2-difluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile?
The InChIKey is UARUSYXPSJZDSF-QNCBELBMSA-N. The full InChI is InChI=1S/C31H39F2N5/c1-21(17-34)23-14-31(4,5)16-28(26(23)19-36)38-12-10-8-6-7-9-11-22-13-30(2,3)15-24(25(22)18-35)27(20-37)29(32)33/h29,38H,6-16H2,1-5H3/b23-21-,27-24+.
What are the key properties of (6E)-2-[7-[[(3Z)-2-cyano-3-(1-cyanoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2-difluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile?
(6E)-2-[7-[[(3Z)-2-cyano-3-(1-cyanoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2-difluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile has a molecular weight of 519.68 g/mol, XLogP of 8.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-[7-[[(3Z)-2-cyano-3-(1-cyanoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-6-(1-cyano-2,2-difluoroethylidene)-4,4-dimethylcyclohexene-1-carbonitrile is sourced from PubChem (CID 164996475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).