3-N-ethenyl-4-methyl-1-N-[1-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethenyl]benzene-1,3-diamine

C22H21F3N4 — CID 130182460

IUPAC3-N-ethenyl-4-methyl-1-N-[1-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethenyl]benzene-1,3-diamine
SMILESC=CNc1cc(NC(=C)c2cc(-n3ccnc3C)cc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C22H21F3N4/c1-5-26-21-13-19(7-6-14(21)2)28-15(3)17-10-18(22(23,24)25)12-20(11-17)29-9-8-27-16(29)4/h5-13,26,28H,1,3H2,2,4H3
InChIKeyANZATXQLMJINMO-UHFFFAOYSA-N
MW398.43 g/mol
LogP6.15
Rot. Bonds6

About 3-N-ethenyl-4-methyl-1-N-[1-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethenyl]benzene-1,3-diamine

3-N-ethenyl-4-methyl-1-N-[1-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethenyl]benzene-1,3-diamine (PubChem CID 130182460) has the molecular formula C22H21F3N4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-N-ethenyl-4-methyl-1-N-[1-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-ethenyl-4-methyl-1-N-[1-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethenyl]benzene-1,3-diamine
PubChem CID130182460
Molecular FormulaC22H21F3N4
Molecular Weight398.43 g/mol
Exact Mass398.17
IUPAC Name3-N-ethenyl-4-methyl-1-N-[1-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethenyl]benzene-1,3-diamine
SMILESC=CNc1cc(NC(=C)c2cc(-n3ccnc3C)cc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C22H21F3N4/c1-5-26-21-13-19(7-6-14(21)2)28-15(3)17-10-18(22(23,24)25)12-20(11-17)29-9-8-27-16(29)4/h5-13,26,28H,1,3H2,2,4H3
InChIKeyANZATXQLMJINMO-UHFFFAOYSA-N
XLogP6.15
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-N-ethenyl-4-methyl-1-N-[1-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethenyl]benzene-1,3-diamine 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-[3-[4-(cyclopropylamino)-2H-thieno[3,2-d]pyrimidin-1-yl]-4-methylphenyl]-3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 161046101
N-(3-formamido-4-methylphenyl)-3-pyrrolidin-1-yl-5-(trifluoromethyl)benzamide
CID 130182759
3-(2-methylimidazol-1-yl)-N-[4-methyl-3-[3-methyl-6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 136630244
2-methyl-1-[4-methyl-3-(trifluoromethyl)phenyl]imidazole
CID 143518831
N-[2-methyl-5-[[3-(4-methylimidazolidin-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-5-carboxamide
CID 118334700
N-(3-formyl-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 86660458
1-(4-ethenylphenyl)-2-methylimidazole
CID 167585504
4-(cyclopropylamino)-N-[2-methyl-5-[2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]acetyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 147679538
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25118033
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
CID 138982669
N-[2-(2-methylimidazol-1-yl)ethyl]-4-(trifluoromethyl)aniline
CID 61492963
4-(3-cyanoanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11308170

Frequently Asked Questions

What is the IUPAC name of 3-N-ethenyl-4-methyl-1-N-[1-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethenyl]benzene-1,3-diamine?
The IUPAC name of 3-N-ethenyl-4-methyl-1-N-[1-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethenyl]benzene-1,3-diamine (CID 130182460) is 3-N-ethenyl-4-methyl-1-N-[1-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethenyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-ethenyl-4-methyl-1-N-[1-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethenyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-ethenyl-4-methyl-1-N-[1-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethenyl]benzene-1,3-diamine is C=CNc1cc(NC(=C)c2cc(-n3ccnc3C)cc(C(F)(F)F)c2)ccc1C.
What is the InChIKey of 3-N-ethenyl-4-methyl-1-N-[1-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethenyl]benzene-1,3-diamine?
The InChIKey is ANZATXQLMJINMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4/c1-5-26-21-13-19(7-6-14(21)2)28-15(3)17-10-18(22(23,24)25)12-20(11-17)29-9-8-27-16(29)4/h5-13,26,28H,1,3H2,2,4H3.
What are the key properties of 3-N-ethenyl-4-methyl-1-N-[1-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethenyl]benzene-1,3-diamine?
3-N-ethenyl-4-methyl-1-N-[1-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethenyl]benzene-1,3-diamine has a molecular weight of 398.43 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethenyl-4-methyl-1-N-[1-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethenyl]benzene-1,3-diamine is sourced from PubChem (CID 130182460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).