(2,3-dichlorophenyl)-[4-(4-fluorobenzenecarboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone

C19H17Cl2FN4O — CID 139397116

IUPAC(2,3-dichlorophenyl)-[4-(4-fluorobenzenecarboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone
SMILES[H]/N=C1\CN(C(=O)c2cccc(Cl)c2Cl)C(C)CN1/C(=N/[H])c1ccc(F)cc1
InChIInChI=1S/C19H17Cl2FN4O/c1-11-9-26(18(24)12-5-7-13(22)8-6-12)16(23)10-25(11)19(27)14-3-2-4-15(20)17(14)21/h2-8,11,23-24H,9-10H2,1H3/b23-16+,24-18+
InChIKeyAAVJGNXXGNVURG-LRZMZADRSA-N
MW407.28 g/mol
LogP4.28
Rot. Bonds2

About (2,3-dichlorophenyl)-[4-(4-fluorobenzenecarboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone

(2,3-dichlorophenyl)-[4-(4-fluorobenzenecarboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone (PubChem CID 139397116) has the molecular formula C19H17Cl2FN4O and a molecular weight of 407.28 g/mol. Its IUPAC name is (2,3-dichlorophenyl)-[4-(4-fluorobenzenecarboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dichlorophenyl)-[4-(4-fluorobenzenecarboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone
PubChem CID139397116
Molecular FormulaC19H17Cl2FN4O
Molecular Weight407.28 g/mol
Exact Mass406.08
IUPAC Name(2,3-dichlorophenyl)-[4-(4-fluorobenzenecarboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone
SMILES[H]/N=C1\CN(C(=O)c2cccc(Cl)c2Cl)C(C)CN1/C(=N/[H])c1ccc(F)cc1
InChIInChI=1S/C19H17Cl2FN4O/c1-11-9-26(18(24)12-5-7-13(22)8-6-12)16(23)10-25(11)19(27)14-3-2-4-15(20)17(14)21/h2-8,11,23-24H,9-10H2,1H3/b23-16+,24-18+
InChIKeyAAVJGNXXGNVURG-LRZMZADRSA-N
XLogP4.28
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2,3-dichlorophenyl)-[(2S)-4-(4-fluoropyridine-2-carboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone
CID 139397004
(2,3-dichlorophenyl)-[3-(5-fluoro-2-pyridinyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950178
(2,3-dichlorophenyl)-[(6S)-3-(3-fluoro-4-methylphenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134462591
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2,3-dichlorophenyl)methanone
CID 115491945
[2-chloro-3-(trifluoromethyl)phenyl]-[4-ethanimidoyl-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone
CID 139397161
(2,3-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65449557
(3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82755442
4-(2,3-dichlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 66069479
(4-fluorophenyl)-[3-imino-5-methyl-4-(3-methyl-1,2,4-thiadiazole-5-carboximidoyl)piperazin-1-yl]methanone
CID 155227687
(2,3-dichloro-4-fluorophenyl)-[3-(3-fluorophenyl)-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118949607
[2-chloro-3-(trifluoromethyl)phenyl]-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118949575
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029905

Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl)-[4-(4-fluorobenzenecarboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (2,3-dichlorophenyl)-[4-(4-fluorobenzenecarboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone (CID 139397116) is (2,3-dichlorophenyl)-[4-(4-fluorobenzenecarboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dichlorophenyl)-[4-(4-fluorobenzenecarboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2,3-dichlorophenyl)-[4-(4-fluorobenzenecarboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone is [H]/N=C1\CN(C(=O)c2cccc(Cl)c2Cl)C(C)CN1/C(=N/[H])c1ccc(F)cc1.
What is the InChIKey of (2,3-dichlorophenyl)-[4-(4-fluorobenzenecarboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone?
The InChIKey is AAVJGNXXGNVURG-LRZMZADRSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O/c1-11-9-26(18(24)12-5-7-13(22)8-6-12)16(23)10-25(11)19(27)14-3-2-4-15(20)17(14)21/h2-8,11,23-24H,9-10H2,1H3/b23-16+,24-18+.
What are the key properties of (2,3-dichlorophenyl)-[4-(4-fluorobenzenecarboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone?
(2,3-dichlorophenyl)-[4-(4-fluorobenzenecarboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone has a molecular weight of 407.28 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl)-[4-(4-fluorobenzenecarboximidoyl)-5-imino-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 139397116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).