2-methyl-N'-prop-2-ynyl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide

C25H17Cl3F4N4O — CID 135341389

About 2-methyl-N'-prop-2-ynyl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide

2-methyl-N'-prop-2-ynyl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide (PubChem CID 135341389) has the molecular formula C25H17Cl3F4N4O and a molecular weight of 571.79 g/mol. Its IUPAC name is 2-methyl-N'-prop-2-ynyl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide.

Molecular Properties

• Compound Name: 2-methyl-N'-prop-2-ynyl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
• PubChem CID: 135341389
• Molecular Formula: C25H17Cl3F4N4O
• Molecular Weight: 571.79 g/mol
• Exact Mass: 570.04
• IUPAC Name: 2-methyl-N'-prop-2-ynyl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
• SMILES: C#CCN(NC(=O)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C)c1ncccn1
• InChI: InChI=1S/C25H17Cl3F4N4O/c1-3-9-36(24-33-7-4-8-34-24)35-23(37)17-6-5-15(10-14(17)2)21(29)13-18(25(30,31)32)16-11-19(26)22(28)20(27)12-16/h1,4-8,10-13,18H,9H2,2H3,(H,35,37)
• InChIKey: VLQYSYWVLZHGRI-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.79
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-prop-2-ynyl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?

The IUPAC name of 2-methyl-N'-prop-2-ynyl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide (CID 135341389) is 2-methyl-N'-prop-2-ynyl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide.

What is the SMILES notation for 2-methyl-N'-prop-2-ynyl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?

The canonical SMILES for 2-methyl-N'-prop-2-ynyl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide is C#CCN(NC(=O)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C)c1ncccn1.

What is the InChIKey of 2-methyl-N'-prop-2-ynyl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?

The InChIKey is VLQYSYWVLZHGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl3F4N4O/c1-3-9-36(24-33-7-4-8-34-24)35-23(37)17-6-5-15(10-14(17)2)21(29)13-18(25(30,31)32)16-11-19(26)22(28)20(27)12-16/h1,4-8,10-13,18H,9H2,2H3,(H,35,37).

What are the key properties of 2-methyl-N'-prop-2-ynyl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?

2-methyl-N'-prop-2-ynyl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide has a molecular weight of 571.79 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N'-prop-2-ynyl-N'-pyrimidin-2-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide is sourced from PubChem (CID 135341389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).