4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(3-methoxybenzoyl)-2-methylbenzohydrazide

C26H20Cl2F3N3O4 — CID 163288341

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(3-methoxybenzoyl)-2-methylbenzohydrazide
SMILESCOc1cccc(C(=O)NNC(=O)c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C)c1
InChIInChI=1S/C26H20Cl2F3N3O4/c1-14-8-15(6-7-21(14)24(36)33-32-23(35)16-4-3-5-20(9-16)37-2)22-13-25(38-34-22,26(29,30)31)17-10-18(27)12-19(28)11-17/h3-12H,13H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyRJLCVDJYQVJCHP-UHFFFAOYSA-N
MW566.36 g/mol
LogP5.97
Rot. Bonds5

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(3-methoxybenzoyl)-2-methylbenzohydrazide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(3-methoxybenzoyl)-2-methylbenzohydrazide (PubChem CID 163288341) has the molecular formula C26H20Cl2F3N3O4 and a molecular weight of 566.36 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(3-methoxybenzoyl)-2-methylbenzohydrazide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(3-methoxybenzoyl)-2-methylbenzohydrazide
PubChem CID163288341
Molecular FormulaC26H20Cl2F3N3O4
Molecular Weight566.36 g/mol
Exact Mass565.08
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(3-methoxybenzoyl)-2-methylbenzohydrazide
SMILESCOc1cccc(C(=O)NNC(=O)c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C)c1
InChIInChI=1S/C26H20Cl2F3N3O4/c1-14-8-15(6-7-21(14)24(36)33-32-23(35)16-4-3-5-20(9-16)37-2)22-13-25(38-34-22,26(29,30)31)17-10-18(27)12-19(28)11-17/h3-12H,13H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyRJLCVDJYQVJCHP-UHFFFAOYSA-N
XLogP5.97
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.36
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-fluoro-6-iodobenzohydrazide
CID 163288354
4-[5-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethyl)-4H-1,2-oxazol-3-yl]-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-methylbenzohydrazide
CID 178131410
4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide
CID 163288343
methyl N-[2-methyl-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoyl]carbamate
CID 86654471
methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-hydroxyiminoacetate
CID 173073852
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethoxymethyl)benzamide
CID 25217023
N-(3-chloro-1,1,1-trifluoropropan-2-yl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 169004156
4-[5-(3-amino-5-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 178099924
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide
CID 134588412
N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]benzamide
CID 59355612
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2-oxooxathiolan-4-yl)benzamide
CID 53241200

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(3-methoxybenzoyl)-2-methylbenzohydrazide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(3-methoxybenzoyl)-2-methylbenzohydrazide (CID 163288341) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(3-methoxybenzoyl)-2-methylbenzohydrazide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(3-methoxybenzoyl)-2-methylbenzohydrazide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(3-methoxybenzoyl)-2-methylbenzohydrazide is COc1cccc(C(=O)NNC(=O)c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C)c1.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(3-methoxybenzoyl)-2-methylbenzohydrazide?
The InChIKey is RJLCVDJYQVJCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2F3N3O4/c1-14-8-15(6-7-21(14)24(36)33-32-23(35)16-4-3-5-20(9-16)37-2)22-13-25(38-34-22,26(29,30)31)17-10-18(27)12-19(28)11-17/h3-12H,13H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(3-methoxybenzoyl)-2-methylbenzohydrazide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(3-methoxybenzoyl)-2-methylbenzohydrazide has a molecular weight of 566.36 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(3-methoxybenzoyl)-2-methylbenzohydrazide is sourced from PubChem (CID 163288341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).