N-[1-(5-chloro-2-pyridinyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide

C28H18Cl2F7N3O — CID 89360564

About N-[1-(5-chloro-2-pyridinyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide

N-[1-(5-chloro-2-pyridinyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide (PubChem CID 89360564) has the molecular formula C28H18Cl2F7N3O and a molecular weight of 616.36 g/mol. Its IUPAC name is N-[1-(5-chloro-2-pyridinyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide.

Molecular Properties

• Compound Name: N-[1-(5-chloro-2-pyridinyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide
• PubChem CID: 89360564
• Molecular Formula: C28H18Cl2F7N3O
• Molecular Weight: 616.36 g/mol
• Exact Mass: 615.07
• IUPAC Name: N-[1-(5-chloro-2-pyridinyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide
• SMILES: NN(C(=O)c1ccc(F)c(C(F)(F)F)c1)C(Cc1ccccc1)(c1ccc(Cl)cn1)c1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C28H18Cl2F7N3O/c29-19-8-11-24(39-15-19)26(14-16-4-2-1-3-5-16,20-13-18(27(32,33)34)7-9-22(20)30)40(38)25(41)17-6-10-23(31)21(12-17)28(35,36)37/h1-13,15H,14,38H2
• InChIKey: TULIQPPGMTVJPF-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 59.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.36
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide?

The IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide (CID 89360564) is N-[1-(5-chloro-2-pyridinyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide.

What is the SMILES notation for N-[1-(5-chloro-2-pyridinyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide?

The canonical SMILES for N-[1-(5-chloro-2-pyridinyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide is NN(C(=O)c1ccc(F)c(C(F)(F)F)c1)C(Cc1ccccc1)(c1ccc(Cl)cn1)c1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of N-[1-(5-chloro-2-pyridinyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide?

The InChIKey is TULIQPPGMTVJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2F7N3O/c29-19-8-11-24(39-15-19)26(14-16-4-2-1-3-5-16,20-13-18(27(32,33)34)7-9-22(20)30)40(38)25(41)17-6-10-23(31)21(12-17)28(35,36)37/h1-13,15H,14,38H2.

What are the key properties of N-[1-(5-chloro-2-pyridinyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide?

N-[1-(5-chloro-2-pyridinyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide has a molecular weight of 616.36 g/mol, XLogP of 8.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-chloro-2-pyridinyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzohydrazide is sourced from PubChem (CID 89360564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).