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

C31H40F4N4 — CID 164996476

IUPAC(6E)-6-(1-cyano-2,2-difluoroethylidene)-2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethylcyclohexene-1-carbonitrile
SMILESC/C(=C1\CC(C)(C)CC(NCCCCCCCC2=C(C#N)/C(=C(\C#N)C(F)F)CC(C)(C)C2)=C1C#N)C(F)F
InChIInChI=1S/C31H40F4N4/c1-20(28(32)33)22-14-31(4,5)16-27(25(22)18-37)39-12-10-8-6-7-9-11-21-13-30(2,3)15-23(24(21)17-36)26(19-38)29(34)35/h28-29,39H,6-16H2,1-5H3/b22-20-,26-23+
InChIKeyLYIILLFHDLQXCI-KRWISNKQSA-N
MW544.68 g/mol
LogP8.82
Rot. Bonds11

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

(6E)-6-(1-cyano-2,2-difluoroethylidene)-2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethylcyclohexene-1-carbonitrile (PubChem CID 164996476) has the molecular formula C31H40F4N4 and a molecular weight of 544.68 g/mol. Its IUPAC name is (6E)-6-(1-cyano-2,2-difluoroethylidene)-2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name(6E)-6-(1-cyano-2,2-difluoroethylidene)-2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethylcyclohexene-1-carbonitrile
PubChem CID164996476
Molecular FormulaC31H40F4N4
Molecular Weight544.68 g/mol
Exact Mass544.32
IUPAC Name(6E)-6-(1-cyano-2,2-difluoroethylidene)-2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethylcyclohexene-1-carbonitrile
SMILESC/C(=C1\CC(C)(C)CC(NCCCCCCCC2=C(C#N)/C(=C(\C#N)C(F)F)CC(C)(C)C2)=C1C#N)C(F)F
InChIInChI=1S/C31H40F4N4/c1-20(28(32)33)22-14-31(4,5)16-27(25(22)18-37)39-12-10-8-6-7-9-11-21-13-30(2,3)15-23(24(21)17-36)26(19-38)29(34)35/h28-29,39H,6-16H2,1-5H3/b22-20-,26-23+
InChIKeyLYIILLFHDLQXCI-KRWISNKQSA-N
XLogP8.82
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6E)-6-(1-cyano-2,2-difluoroethylidene)-2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-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)-6-(1-cyano-2,2-difluoroethylidene)-2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethylcyclohexene-1-carbonitrile?
The IUPAC name of (6E)-6-(1-cyano-2,2-difluoroethylidene)-2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethylcyclohexene-1-carbonitrile (CID 164996476) is (6E)-6-(1-cyano-2,2-difluoroethylidene)-2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethylcyclohexene-1-carbonitrile.
What is the SMILES notation for (6E)-6-(1-cyano-2,2-difluoroethylidene)-2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethylcyclohexene-1-carbonitrile?
The canonical SMILES for (6E)-6-(1-cyano-2,2-difluoroethylidene)-2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethylcyclohexene-1-carbonitrile is C/C(=C1\CC(C)(C)CC(NCCCCCCCC2=C(C#N)/C(=C(\C#N)C(F)F)CC(C)(C)C2)=C1C#N)C(F)F.
What is the InChIKey of (6E)-6-(1-cyano-2,2-difluoroethylidene)-2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethylcyclohexene-1-carbonitrile?
The InChIKey is LYIILLFHDLQXCI-KRWISNKQSA-N. The full InChI is InChI=1S/C31H40F4N4/c1-20(28(32)33)22-14-31(4,5)16-27(25(22)18-37)39-12-10-8-6-7-9-11-21-13-30(2,3)15-23(24(21)17-36)26(19-38)29(34)35/h28-29,39H,6-16H2,1-5H3/b22-20-,26-23+.
What are the key properties of (6E)-6-(1-cyano-2,2-difluoroethylidene)-2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethylcyclohexene-1-carbonitrile?
(6E)-6-(1-cyano-2,2-difluoroethylidene)-2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethylcyclohexene-1-carbonitrile has a molecular weight of 544.68 g/mol, XLogP of 8.82, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(1-cyano-2,2-difluoroethylidene)-2-[7-[[(3Z)-2-cyano-3-(1,1-difluoropropan-2-ylidene)-5,5-dimethylcyclohexen-1-yl]amino]heptyl]-4,4-dimethylcyclohexene-1-carbonitrile is sourced from PubChem (CID 164996476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).