N-[4-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-methylcyclohexa-1,3-dien-1-yl]-2,6-difluorobenzamide

C21H21F2N3O — CID 143518331

IUPACN-[4-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-methylcyclohexa-1,3-dien-1-yl]-2,6-difluorobenzamide
SMILESCC1=C(C2=CC=C(NC(=O)c3c(F)cccc3F)C(C)C2)CN(C#N)CC1
InChIInChI=1S/C21H21F2N3O/c1-13-8-9-26(12-24)11-16(13)15-6-7-19(14(2)10-15)25-21(27)20-17(22)4-3-5-18(20)23/h3-7,14H,8-11H2,1-2H3,(H,25,27)
InChIKeySZJXGVPJJAKBFF-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.05
Rot. Bonds3

About N-[4-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-methylcyclohexa-1,3-dien-1-yl]-2,6-difluorobenzamide

N-[4-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-methylcyclohexa-1,3-dien-1-yl]-2,6-difluorobenzamide (PubChem CID 143518331) has the molecular formula C21H21F2N3O and a molecular weight of 369.42 g/mol. Its IUPAC name is N-[4-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-methylcyclohexa-1,3-dien-1-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-methylcyclohexa-1,3-dien-1-yl]-2,6-difluorobenzamide
PubChem CID143518331
Molecular FormulaC21H21F2N3O
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC NameN-[4-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-methylcyclohexa-1,3-dien-1-yl]-2,6-difluorobenzamide
SMILESCC1=C(C2=CC=C(NC(=O)c3c(F)cccc3F)C(C)C2)CN(C#N)CC1
InChIInChI=1S/C21H21F2N3O/c1-13-8-9-26(12-24)11-16(13)15-6-7-19(14(2)10-15)25-21(27)20-17(22)4-3-5-18(20)23/h3-7,14H,8-11H2,1-2H3,(H,25,27)
InChIKeySZJXGVPJJAKBFF-UHFFFAOYSA-N
XLogP4.05
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze N-[4-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-methylcyclohexa-1,3-dien-1-yl]-2,6-difluorobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-(1-cyano-4-formyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-2,6-difluorobenzamide
CID 89250978
2-chloro-N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-6-fluorobenzamide;1,3-thiazole
CID 160876937
N-[4-[1-(3-cyanopyrazin-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-2,6-difluorobenzamide
CID 66744848
N-[5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazin-2-yl]-2,6-difluorobenzamide;2,6-difluoro-N-[5-[4-methyl-1-(1-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide;2,6-difluoro-N-[5-[4-methyl-1-(2-methyltetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide;2,6-difluoro-N-[5-[4-methyl-1-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]benzamide
CID 158461826
N-[5-[1-(5-ethyl-1,3-thiazol-2-yl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]pyrazin-2-yl]-2,6-difluorobenzamide
CID 45275151
N-(4,6-dimethylpyrimidin-2-yl)-2,6-difluorobenzamide
CID 3309967
N-(6-acetyl-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,6-difluorobenzamide;ethane
CID 178170454
2,6-difluoro-N-(4-methylphenyl)benzamide;ethane
CID 143234800
methyl 3-[(2,6-difluorobenzoyl)amino]-4-(4-methylpiperidin-1-yl)benzoate
CID 5303629
N-(2,6-dibromo-4-methylphenyl)-2,6-difluorobenzamide
CID 4116047
2,6-difluoro-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 95271360
2,6-difluoro-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 95271362

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-methylcyclohexa-1,3-dien-1-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[4-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-methylcyclohexa-1,3-dien-1-yl]-2,6-difluorobenzamide (CID 143518331) is N-[4-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-methylcyclohexa-1,3-dien-1-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-methylcyclohexa-1,3-dien-1-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-methylcyclohexa-1,3-dien-1-yl]-2,6-difluorobenzamide is CC1=C(C2=CC=C(NC(=O)c3c(F)cccc3F)C(C)C2)CN(C#N)CC1.
What is the InChIKey of N-[4-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-methylcyclohexa-1,3-dien-1-yl]-2,6-difluorobenzamide?
The InChIKey is SZJXGVPJJAKBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O/c1-13-8-9-26(12-24)11-16(13)15-6-7-19(14(2)10-15)25-21(27)20-17(22)4-3-5-18(20)23/h3-7,14H,8-11H2,1-2H3,(H,25,27).
What are the key properties of N-[4-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-methylcyclohexa-1,3-dien-1-yl]-2,6-difluorobenzamide?
N-[4-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-methylcyclohexa-1,3-dien-1-yl]-2,6-difluorobenzamide has a molecular weight of 369.42 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-6-methylcyclohexa-1,3-dien-1-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 143518331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).