[2-chloro-3-(trifluoromethyl)phenyl]-[4-ethanimidoyl-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone

C20H17ClF4N4O — CID 139397161

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[4-ethanimidoyl-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone
SMILES[H]/N=C1/C(c2ccc(F)cc2)N(C(=O)c2cccc(C(F)(F)F)c2Cl)CCN1/C(C)=N/[H]
InChIInChI=1S/C20H17ClF4N4O/c1-11(26)28-9-10-29(17(18(28)27)12-5-7-13(22)8-6-12)19(30)14-3-2-4-15(16(14)21)20(23,24)25/h2-8,17,26-27H,9-10H2,1H3/b26-11+,27-18-
InChIKeyAOENXTOHKQKLSV-SUPGXSJCSA-N
MW440.83 g/mol
LogP4.97
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-[4-ethanimidoyl-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone (PubChem CID 139397161) has the molecular formula C20H17ClF4N4O and a molecular weight of 440.83 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[4-ethanimidoyl-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[4-ethanimidoyl-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone
PubChem CID139397161
Molecular FormulaC20H17ClF4N4O
Molecular Weight440.83 g/mol
Exact Mass440.10
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[4-ethanimidoyl-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone
SMILES[H]/N=C1/C(c2ccc(F)cc2)N(C(=O)c2cccc(C(F)(F)F)c2Cl)CCN1/C(C)=N/[H]
InChIInChI=1S/C20H17ClF4N4O/c1-11(26)28-9-10-29(17(18(28)27)12-5-7-13(22)8-6-12)19(30)14-3-2-4-15(16(14)21)20(23,24)25/h2-8,17,26-27H,9-10H2,1H3/b26-11+,27-18-
InChIKeyAOENXTOHKQKLSV-SUPGXSJCSA-N
XLogP4.97
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.83
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[4-ethanimidoyl-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[4-ethanimidoyl-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone (CID 139397161) is [2-chloro-3-(trifluoromethyl)phenyl]-[4-ethanimidoyl-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[4-ethanimidoyl-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[4-ethanimidoyl-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone is [H]/N=C1/C(c2ccc(F)cc2)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-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone?
The InChIKey is AOENXTOHKQKLSV-SUPGXSJCSA-N. The full InChI is InChI=1S/C20H17ClF4N4O/c1-11(26)28-9-10-29(17(18(28)27)12-5-7-13(22)8-6-12)19(30)14-3-2-4-15(16(14)21)20(23,24)25/h2-8,17,26-27H,9-10H2,1H3/b26-11+,27-18-.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[4-ethanimidoyl-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[4-ethanimidoyl-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone has a molecular weight of 440.83 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[4-ethanimidoyl-2-(4-fluorophenyl)-3-iminopiperazin-1-yl]methanone is sourced from PubChem (CID 139397161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).