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

C25H21Cl3F4N4O — CID 158542559

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

2-methyl-N-propan-2-yl-N'-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide (PubChem CID 158542559) has the molecular formula C25H21Cl3F4N4O and a molecular weight of 575.82 g/mol. Its IUPAC name is 2-methyl-N-propan-2-yl-N'-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide.

Molecular Properties

• Compound Name: 2-methyl-N-propan-2-yl-N'-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
• PubChem CID: 158542559
• Molecular Formula: C25H21Cl3F4N4O
• Molecular Weight: 575.82 g/mol
• Exact Mass: 574.07
• IUPAC Name: 2-methyl-N-propan-2-yl-N'-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
• SMILES: Cc1cc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)N(Nc1ncccn1)C(C)C
• InChI: InChI=1S/C25H21Cl3F4N4O/c1-13(2)36(35-24-33-7-4-8-34-24)23(37)17-6-5-15(9-14(17)3)21(29)12-18(25(30,31)32)16-10-19(26)22(28)20(27)11-16/h4-13,18H,1-3H3,(H,33,34,35)/b21-12-
• InChIKey: HOSAHDKYIBCOJQ-MTJSOVHGSA-N
• XLogP: 8.28
• 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	575.82
LogP ≤ 5	8.28
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'}

Frequently Asked Questions

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

The IUPAC name of 2-methyl-N-propan-2-yl-N'-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide (CID 158542559) is 2-methyl-N-propan-2-yl-N'-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide.

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

The canonical SMILES for 2-methyl-N-propan-2-yl-N'-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide is Cc1cc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1C(=O)N(Nc1ncccn1)C(C)C.

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

The InChIKey is HOSAHDKYIBCOJQ-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H21Cl3F4N4O/c1-13(2)36(35-24-33-7-4-8-34-24)23(37)17-6-5-15(9-14(17)3)21(29)12-18(25(30,31)32)16-10-19(26)22(28)20(27)11-16/h4-13,18H,1-3H3,(H,33,34,35)/b21-12-.

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

2-methyl-N-propan-2-yl-N'-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide has a molecular weight of 575.82 g/mol, XLogP of 8.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-propan-2-yl-N'-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide is sourced from PubChem (CID 158542559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).