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

C22H19F3N6O — CID 167302839

IUPAC4-(2-aminophenyl)-N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methylbenzamide
SMILES[H]/N=C/C=N\Nc1ncc(NC(=O)c2ccc(-c3ccccc3N)cc2C)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N6O/c1-13-10-14(17-4-2-3-5-19(17)27)6-7-16(13)21(32)30-15-11-18(22(23,24)25)20(28-12-15)31-29-9-8-26/h2-12,26H,27H2,1H3,(H,28,31)(H,30,32)/b26-8+,29-9-
InChIKeyOVTCDUWMBIYTNX-SIGZWPIHSA-N
MW440.43 g/mol
LogP4.96
Rot. Bonds6

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

4-(2-aminophenyl)-N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methylbenzamide (PubChem CID 167302839) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is 4-(2-aminophenyl)-N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-(2-aminophenyl)-N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methylbenzamide
PubChem CID167302839
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC Name4-(2-aminophenyl)-N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methylbenzamide
SMILES[H]/N=C/C=N\Nc1ncc(NC(=O)c2ccc(-c3ccccc3N)cc2C)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N6O/c1-13-10-14(17-4-2-3-5-19(17)27)6-7-16(13)21(32)30-15-11-18(22(23,24)25)20(28-12-15)31-29-9-8-26/h2-12,26H,27H2,1H3,(H,28,31)(H,30,32)/b26-8+,29-9-
InChIKeyOVTCDUWMBIYTNX-SIGZWPIHSA-N
XLogP4.96
TPSA116.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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
3-N-(2-aminopyrimidin-5-yl)-4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 24823426
[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
N-(6-amino-5-chloropyridin-3-yl)-2-methyl-5-(3-(trifluoromethyl)benzamido)benzamide
CID 11518018
Biphenyl-4-carboxylic acid [6-(3-methylamino-pyrrolidin-1-yl)-pyridin-3-yl]-amide
CID 11610423
4-(3-(6-aminopyridin-3-yl)phenyl)-7-methyl-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 22317185

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)-N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methylbenzamide?
The IUPAC name of 4-(2-aminophenyl)-N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methylbenzamide (CID 167302839) is 4-(2-aminophenyl)-N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methylbenzamide.
What is the SMILES notation for 4-(2-aminophenyl)-N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methylbenzamide?
The canonical SMILES for 4-(2-aminophenyl)-N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methylbenzamide is [H]/N=C/C=N\Nc1ncc(NC(=O)c2ccc(-c3ccccc3N)cc2C)cc1C(F)(F)F.
What is the InChIKey of 4-(2-aminophenyl)-N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methylbenzamide?
The InChIKey is OVTCDUWMBIYTNX-SIGZWPIHSA-N. The full InChI is InChI=1S/C22H19F3N6O/c1-13-10-14(17-4-2-3-5-19(17)27)6-7-16(13)21(32)30-15-11-18(22(23,24)25)20(28-12-15)31-29-9-8-26/h2-12,26H,27H2,1H3,(H,28,31)(H,30,32)/b26-8+,29-9-.
What are the key properties of 4-(2-aminophenyl)-N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methylbenzamide?
4-(2-aminophenyl)-N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methylbenzamide has a molecular weight of 440.43 g/mol, XLogP of 4.96, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)-N-[6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)-3-pyridinyl]-2-methylbenzamide is sourced from PubChem (CID 167302839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).