2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile

C21H18Cl2F3N5O2 — CID 2768713

IUPAC2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile
SMILESN#CC(C=NOCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2F3N5O2/c22-17-3-1-14(2-4-17)15(10-27)11-29-33-13-19(32)30-5-7-31(8-6-30)20-18(23)9-16(12-28-20)21(24,25)26/h1-4,9,11-12,15H,5-8,13H2
InChIKeyYLAKBYPXAHCIQJ-UHFFFAOYSA-N
MW500.31 g/mol
LogP4.37
Rot. Bonds6

About 2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile

2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile (PubChem CID 2768713) has the molecular formula C21H18Cl2F3N5O2 and a molecular weight of 500.31 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile
PubChem CID2768713
Molecular FormulaC21H18Cl2F3N5O2
Molecular Weight500.31 g/mol
Exact Mass499.08
IUPAC Name2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile
SMILESN#CC(C=NOCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2F3N5O2/c22-17-3-1-14(2-4-17)15(10-27)11-29-33-13-19(32)30-5-7-31(8-6-30)20-18(23)9-16(12-28-20)21(24,25)26/h1-4,9,11-12,15H,5-8,13H2
InChIKeyYLAKBYPXAHCIQJ-UHFFFAOYSA-N
XLogP4.37
TPSA81.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.31
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile (CID 2768713) is 2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile is N#CC(C=NOCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile?
The InChIKey is YLAKBYPXAHCIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N5O2/c22-17-3-1-14(2-4-17)15(10-27)11-29-33-13-19(32)30-5-7-31(8-6-30)20-18(23)9-16(12-28-20)21(24,25)26/h1-4,9,11-12,15H,5-8,13H2.
What are the key properties of 2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile?
2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile has a molecular weight of 500.31 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile is sourced from PubChem (CID 2768713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).