4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide

C25H15BrCl2F5N3O3 — CID 163288343

IUPAC4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NNC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C25H15BrCl2F5N3O3/c1-11-4-12(20-10-24(39-36-20,25(31,32)33)13-5-15(27)9-16(28)6-13)2-3-17(11)22(37)34-35-23(38)21-18(29)7-14(26)8-19(21)30/h2-9H,10H2,1H3,(H,34,37)(H,35,38)
InChIKeyHJLHRCMBTZFOMX-UHFFFAOYSA-N
MW651.21 g/mol
LogP7.00
Rot. Bonds4

About 4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide

4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide (PubChem CID 163288343) has the molecular formula C25H15BrCl2F5N3O3 and a molecular weight of 651.21 g/mol. Its IUPAC name is 4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide
PubChem CID163288343
Molecular FormulaC25H15BrCl2F5N3O3
Molecular Weight651.21 g/mol
Exact Mass648.96
IUPAC Name4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NNC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C25H15BrCl2F5N3O3/c1-11-4-12(20-10-24(39-36-20,25(31,32)33)13-5-15(27)9-16(28)6-13)2-3-17(11)22(37)34-35-23(38)21-18(29)7-14(26)8-19(21)30/h2-9H,10H2,1H3,(H,34,37)(H,35,38)
InChIKeyHJLHRCMBTZFOMX-UHFFFAOYSA-N
XLogP7.00
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.21
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2-fluoro-6-iodobenzohydrazide
CID 163288354
N'-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide
CID 163288345
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-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 53355387
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-(3-methoxybenzoyl)-2-methylbenzohydrazide
CID 163288341
ethane;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 143943224
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
5-(3,5-dichlorophenyl)-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58223544
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2-dihydroxythietan-3-yl)-2-methylbenzamide
CID 134588412
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethoxymethyl)benzamide
CID 25217023

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide?
The IUPAC name of 4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide (CID 163288343) is 4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide.
What is the SMILES notation for 4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide?
The canonical SMILES for 4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NNC(=O)c1c(F)cc(Br)cc1F.
What is the InChIKey of 4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide?
The InChIKey is HJLHRCMBTZFOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrCl2F5N3O3/c1-11-4-12(20-10-24(39-36-20,25(31,32)33)13-5-15(27)9-16(28)6-13)2-3-17(11)22(37)34-35-23(38)21-18(29)7-14(26)8-19(21)30/h2-9H,10H2,1H3,(H,34,37)(H,35,38).
What are the key properties of 4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide?
4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide has a molecular weight of 651.21 g/mol, XLogP of 7.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]-2,6-difluorobenzohydrazide is sourced from PubChem (CID 163288343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).