N-[(4-chlorophenyl)methoxyiminomethyl]-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide

C25H22Cl2F3N5O2 — CID 135527871

About N-[(4-chlorophenyl)methoxyiminomethyl]-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide

N-[(4-chlorophenyl)methoxyiminomethyl]-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide (PubChem CID 135527871) has the molecular formula C25H22Cl2F3N5O2 and a molecular weight of 552.38 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methoxyiminomethyl]-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methoxyiminomethyl]-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide
• PubChem CID: 135527871
• Molecular Formula: C25H22Cl2F3N5O2
• Molecular Weight: 552.38 g/mol
• Exact Mass: 551.11
• IUPAC Name: N-[(4-chlorophenyl)methoxyiminomethyl]-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide
• SMILES: O=C(NC=NOCc1ccc(Cl)cc1)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
• InChI: InChI=1S/C25H22Cl2F3N5O2/c26-20-5-1-17(2-6-20)15-37-33-16-32-24(36)18-3-7-21(8-4-18)34-9-11-35(12-10-34)23-22(27)13-19(14-31-23)25(28,29)30/h1-8,13-14,16H,9-12,15H2,(H,32,33,36)
• InChIKey: QUHHEZXSHGKSGP-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 70.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.38
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methoxyiminomethyl]-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[(4-chlorophenyl)methoxyiminomethyl]-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide (CID 135527871) is N-[(4-chlorophenyl)methoxyiminomethyl]-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[(4-chlorophenyl)methoxyiminomethyl]-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[(4-chlorophenyl)methoxyiminomethyl]-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide is O=C(NC=NOCc1ccc(Cl)cc1)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.

What is the InChIKey of N-[(4-chlorophenyl)methoxyiminomethyl]-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide?

The InChIKey is QUHHEZXSHGKSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F3N5O2/c26-20-5-1-17(2-6-20)15-37-33-16-32-24(36)18-3-7-21(8-4-18)34-9-11-35(12-10-34)23-22(27)13-19(14-31-23)25(28,29)30/h1-8,13-14,16H,9-12,15H2,(H,32,33,36).

What are the key properties of N-[(4-chlorophenyl)methoxyiminomethyl]-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide?

N-[(4-chlorophenyl)methoxyiminomethyl]-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide has a molecular weight of 552.38 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methoxyiminomethyl]-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 135527871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).