[2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone

C19H17ClF3N5O — CID 139397084

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone
SMILES[H]/N=C1/C(c2ccccn2)N(C(=O)c2cccc(C(F)(F)F)c2Cl)CCN1/C(C)=N/[H]
InChIInChI=1S/C19H17ClF3N5O/c1-11(24)27-9-10-28(16(17(27)25)14-7-2-3-8-26-14)18(29)12-5-4-6-13(15(12)20)19(21,22)23/h2-8,16,24-25H,9-10H2,1H3/b24-11+,25-17-
InChIKeySHGDWNWDAMSSMA-FNFBYMGASA-N
MW423.83 g/mol
LogP4.23
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone

[2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 139397084) has the molecular formula C19H17ClF3N5O and a molecular weight of 423.83 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID139397084
Molecular FormulaC19H17ClF3N5O
Molecular Weight423.83 g/mol
Exact Mass423.11
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone
SMILES[H]/N=C1/C(c2ccccn2)N(C(=O)c2cccc(C(F)(F)F)c2Cl)CCN1/C(C)=N/[H]
InChIInChI=1S/C19H17ClF3N5O/c1-11(24)27-9-10-28(16(17(27)25)14-7-2-3-8-26-14)18(29)12-5-4-6-13(15(12)20)19(21,22)23/h2-8,16,24-25H,9-10H2,1H3/b24-11+,25-17-
InChIKeySHGDWNWDAMSSMA-FNFBYMGASA-N
XLogP4.23
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-3-(trifluoromethyl)phenyl]-[4-ethanimidoyl-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone
CID 139397161
[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 118950416
[2-chloro-3-(trifluoromethyl)phenyl]-[(8S)-3-methyl-8-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950414
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoropyridine-2-carboximidoyl)-3-iminopiperazin-1-yl]methanone
CID 162545450
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoro-2-pyridinyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 172796814
[2-chloro-3-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
CID 164892562
[2-chloro-3-(trifluoromethyl)phenyl]-[3-cyclopropyl-8-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 118950162
[5-amino-6-methyl-4-(pyrimidin-5-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 134547343
[2-chloro-3-(trifluoromethyl)phenyl]-(3-cyclohexyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 118950346
[2-chloro-3-(trifluoromethyl)phenyl]-[3-(5-fluoropyrimidin-2-yl)-7-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
CID 90408792
[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
[5-amino-4-[amino(1,3-oxazol-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129153138

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone (CID 139397084) is [2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone is [H]/N=C1/C(c2ccccn2)N(C(=O)c2cccc(C(F)(F)F)c2Cl)CCN1/C(C)=N/[H].
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is SHGDWNWDAMSSMA-FNFBYMGASA-N. The full InChI is InChI=1S/C19H17ClF3N5O/c1-11(24)27-9-10-28(16(17(27)25)14-7-2-3-8-26-14)18(29)12-5-4-6-13(15(12)20)19(21,22)23/h2-8,16,24-25H,9-10H2,1H3/b24-11+,25-17-.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 423.83 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 139397084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).