3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide

C30H25ClF3N5O4 — CID 59091699

About 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide (PubChem CID 59091699) has the molecular formula C30H25ClF3N5O4 and a molecular weight of 612.01 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide
• PubChem CID: 59091699
• Molecular Formula: C30H25ClF3N5O4
• Molecular Weight: 612.01 g/mol
• Exact Mass: 611.15
• IUPAC Name: 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide
• SMILES: O=C(N/N=C/c1ccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
• InChI: InChI=1S/C30H25ClF3N5O4/c31-24-15-19(5-8-25(24)40)29(42)37-36-16-20-6-9-26(23-4-2-1-3-22(20)23)43-18-28(41)39-13-11-38(12-14-39)27-10-7-21(17-35-27)30(32,33)34/h1-10,15-17,40H,11-14,18H2,(H,37,42)/b36-16+
• InChIKey: BIXMDIDOHIYSHR-ODQASSKESA-N
• XLogP: 5.10
• TPSA: 107.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.01
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide?

The IUPAC name of 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide (CID 59091699) is 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide.

What is the SMILES notation for 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide?

The canonical SMILES for 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide is O=C(N/N=C/c1ccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1.

What is the InChIKey of 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide?

The InChIKey is BIXMDIDOHIYSHR-ODQASSKESA-N. The full InChI is InChI=1S/C30H25ClF3N5O4/c31-24-15-19(5-8-25(24)40)29(42)37-36-16-20-6-9-26(23-4-2-1-3-22(20)23)43-18-28(41)39-13-11-38(12-14-39)27-10-7-21(17-35-27)30(32,33)34/h1-10,15-17,40H,11-14,18H2,(H,37,42)/b36-16+.

What are the key properties of 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide?

3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide has a molecular weight of 612.01 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethoxy]naphthalen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 59091699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).