N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-4-(4-methyl-3-pyridinyl)benzamide

C22H19F3N6O — CID 167302250

IUPACN-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-4-(4-methyl-3-pyridinyl)benzamide
SMILES[H]/N=C/C=N\Nc1ncc(NC(=O)c2ccc(-c3cnccc3C)cc2C)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N6O/c1-13-5-7-27-12-18(13)15-3-4-17(14(2)9-15)21(32)30-16-10-19(22(23,24)25)20(28-11-16)31-29-8-6-26/h3-12,26H,1-2H3,(H,28,31)(H,30,32)/b26-6+,29-8-
InChIKeyWTKYZZLRBDFVPT-PEPYGEGVSA-N
MW440.43 g/mol
LogP5.08
Rot. Bonds6

About N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-4-(4-methyl-3-pyridinyl)benzamide

N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-4-(4-methyl-3-pyridinyl)benzamide (PubChem CID 167302250) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-4-(4-methyl-3-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-4-(4-methyl-3-pyridinyl)benzamide
PubChem CID167302250
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC NameN-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-4-(4-methyl-3-pyridinyl)benzamide
SMILES[H]/N=C/C=N\Nc1ncc(NC(=O)c2ccc(-c3cnccc3C)cc2C)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N6O/c1-13-5-7-27-12-18(13)15-3-4-17(14(2)9-15)21(32)30-16-10-19(22(23,24)25)20(28-11-16)31-29-8-6-26/h3-12,26H,1-2H3,(H,28,31)(H,30,32)/b26-6+,29-8-
InChIKeyWTKYZZLRBDFVPT-PEPYGEGVSA-N
XLogP5.08
TPSA103.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-(6-aminopyridin-3-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16109023
N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide
CID 24812718
4-[(3-{[4-(Pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132613
4-[(4-Fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132952
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 71711915
N3-(6-aminopyridin-3-yl)-N1-(3-cyclohexylpropyl)-4-methylisophthalamide
CID 44560641
3-[2-(6-acetamido-3-pyridinyl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 46911110
3-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 49797900
4-[[3,4-difluoro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 145949586
N'1-[3-(1H-pyrrol-1-yl)-2-pyridyl]-4-(tert-butyl)benzene-1-carbohydrazide
CID 2740716
4-methyl-N-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]benzamide
CID 2768253
[4-[6-Amino-5-[4-(trifluoromethyl)phenyl]-3-pyridyl]phenyl]-piperazin-1-yl-methanone
CID 71450257

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-4-(4-methyl-3-pyridinyl)benzamide?
The IUPAC name of N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-4-(4-methyl-3-pyridinyl)benzamide (CID 167302250) is N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-4-(4-methyl-3-pyridinyl)benzamide.
What is the SMILES notation for N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-4-(4-methyl-3-pyridinyl)benzamide?
The canonical SMILES for N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-4-(4-methyl-3-pyridinyl)benzamide is [H]/N=C/C=N\Nc1ncc(NC(=O)c2ccc(-c3cnccc3C)cc2C)cc1C(F)(F)F.
What is the InChIKey of N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-4-(4-methyl-3-pyridinyl)benzamide?
The InChIKey is WTKYZZLRBDFVPT-PEPYGEGVSA-N. The full InChI is InChI=1S/C22H19F3N6O/c1-13-5-7-27-12-18(13)15-3-4-17(14(2)9-15)21(32)30-16-10-19(22(23,24)25)20(28-11-16)31-29-8-6-26/h3-12,26H,1-2H3,(H,28,31)(H,30,32)/b26-6+,29-8-.
What are the key properties of N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-4-(4-methyl-3-pyridinyl)benzamide?
N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-4-(4-methyl-3-pyridinyl)benzamide has a molecular weight of 440.43 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-4-(4-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 167302250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).