[2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoropyridine-2-carboximidoyl)-3-iminopiperazin-1-yl]methanone

C18H14ClF4N5O — CID 162545450

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoropyridine-2-carboximidoyl)-3-iminopiperazin-1-yl]methanone
SMILES[H]/N=C1\CN(C(=O)c2cccc(C(F)(F)F)c2Cl)CCN1/C(=N/[H])c1ncccc1F
InChIInChI=1S/C18H14ClF4N5O/c19-14-10(3-1-4-11(14)18(21,22)23)17(29)27-7-8-28(13(24)9-27)16(25)15-12(20)5-2-6-26-15/h1-6,24-25H,7-9H2/b24-13+,25-16+
InChIKeyRJNVAGRDZIHUEA-SMQVFWRZSA-N
MW427.79 g/mol
LogP3.65
Rot. Bonds2

About [2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoropyridine-2-carboximidoyl)-3-iminopiperazin-1-yl]methanone

[2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoropyridine-2-carboximidoyl)-3-iminopiperazin-1-yl]methanone (PubChem CID 162545450) has the molecular formula C18H14ClF4N5O and a molecular weight of 427.79 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoropyridine-2-carboximidoyl)-3-iminopiperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoropyridine-2-carboximidoyl)-3-iminopiperazin-1-yl]methanone
PubChem CID162545450
Molecular FormulaC18H14ClF4N5O
Molecular Weight427.79 g/mol
Exact Mass427.08
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoropyridine-2-carboximidoyl)-3-iminopiperazin-1-yl]methanone
SMILES[H]/N=C1\CN(C(=O)c2cccc(C(F)(F)F)c2Cl)CCN1/C(=N/[H])c1ncccc1F
InChIInChI=1S/C18H14ClF4N5O/c19-14-10(3-1-4-11(14)18(21,22)23)17(29)27-7-8-28(13(24)9-27)16(25)15-12(20)5-2-6-26-15/h1-6,24-25H,7-9H2/b24-13+,25-16+
InChIKeyRJNVAGRDZIHUEA-SMQVFWRZSA-N
XLogP3.65
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.79
LogP ≤ 53.65
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

[5-amino-4-(pyrimidin-2-ylamino)-3,6-dihydro-2H-pyridin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129153070
[2-chloro-3-(trifluoromethyl)phenyl]-(4-ethanimidoyl-3-imino-2-pyridin-2-ylpiperazin-1-yl)methanone
CID 139397084
[2-chloro-3-(trifluoromethyl)phenyl]-(3,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)methanone
CID 152793936
[2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrrolidin-1-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 66599718
[4-[amino-(4-fluorophenyl)methylidene]-3-methyliminopiperidin-1-yl]-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 148767349
[2-chloro-3-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
CID 164892562
[2-chloro-3-(trifluoromethyl)phenyl]-[4-ethanimidoyl-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone
CID 139397161
[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methanone
CID 129153076
[2-chloro-3-(trifluoromethyl)phenyl]-[3-[(4-fluorophenyl)methyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]methanone
CID 172846597
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86281677
4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(1-phenylethyl)piperazin-2-one
CID 25271480
(4-anilino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)-[2-chloro-3-(trifluoromethyl)phenyl]methanone
CID 129152906

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoropyridine-2-carboximidoyl)-3-iminopiperazin-1-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoropyridine-2-carboximidoyl)-3-iminopiperazin-1-yl]methanone (CID 162545450) is [2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoropyridine-2-carboximidoyl)-3-iminopiperazin-1-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoropyridine-2-carboximidoyl)-3-iminopiperazin-1-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoropyridine-2-carboximidoyl)-3-iminopiperazin-1-yl]methanone is [H]/N=C1\CN(C(=O)c2cccc(C(F)(F)F)c2Cl)CCN1/C(=N/[H])c1ncccc1F.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoropyridine-2-carboximidoyl)-3-iminopiperazin-1-yl]methanone?
The InChIKey is RJNVAGRDZIHUEA-SMQVFWRZSA-N. The full InChI is InChI=1S/C18H14ClF4N5O/c19-14-10(3-1-4-11(14)18(21,22)23)17(29)27-7-8-28(13(24)9-27)16(25)15-12(20)5-2-6-26-15/h1-6,24-25H,7-9H2/b24-13+,25-16+.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoropyridine-2-carboximidoyl)-3-iminopiperazin-1-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(3-fluoropyridine-2-carboximidoyl)-3-iminopiperazin-1-yl]methanone has a molecular weight of 427.79 g/mol, XLogP of 3.65, 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-(3-fluoropyridine-2-carboximidoyl)-3-iminopiperazin-1-yl]methanone is sourced from PubChem (CID 162545450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).