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

C21H18Cl2F3N5O2 — CID 42544659

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

(2S,3Z)-2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile (PubChem CID 42544659) has the molecular formula C21H18Cl2F3N5O2 and a molecular weight of 500.31 g/mol. Its IUPAC name is (2S,3Z)-2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile.

Molecular Properties

• Compound Name: (2S,3Z)-2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile
• PubChem CID: 42544659
• Molecular Formula: C21H18Cl2F3N5O2
• Molecular Weight: 500.31 g/mol
• Exact Mass: 499.08
• IUPAC Name: (2S,3Z)-2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile
• SMILES: N#C[C@H](/C=N\OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1
• InChI: 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/b29-11-/t15-/m1/s1
• InChIKey: YLAKBYPXAHCIQJ-FXCPVUPCSA-N
• XLogP: 4.37
• TPSA: 81.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.31
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3Z)-2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile?

The IUPAC name of (2S,3Z)-2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile (CID 42544659) is (2S,3Z)-2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile.

What is the SMILES notation for (2S,3Z)-2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile?

The canonical SMILES for (2S,3Z)-2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile is N#C[C@H](/C=N\OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1.

What is the InChIKey of (2S,3Z)-2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile?

The InChIKey is YLAKBYPXAHCIQJ-FXCPVUPCSA-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/b29-11-/t15-/m1/s1.

What are the key properties of (2S,3Z)-2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile?

(2S,3Z)-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 (2S,3Z)-2-(4-chlorophenyl)-3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]iminopropanenitrile is sourced from PubChem (CID 42544659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).