4-[5-(3-chloro-5-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide

C18H13ClF3N3O4 — CID 178099922

IUPAC4-[5-(3-chloro-5-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc([N+](=O)[O-])c3)(C(F)(F)F)C2)ccc1C(N)=O
InChIInChI=1S/C18H13ClF3N3O4/c1-9-4-10(2-3-14(9)16(23)26)15-8-17(29-24-15,18(20,21)22)11-5-12(19)7-13(6-11)25(27)28/h2-7H,8H2,1H3,(H2,23,26)
InChIKeyCVEUNJWZMYPKLY-UHFFFAOYSA-N
MW427.77 g/mol
LogP4.24
Rot. Bonds4

About 4-[5-(3-chloro-5-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide

4-[5-(3-chloro-5-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide (PubChem CID 178099922) has the molecular formula C18H13ClF3N3O4 and a molecular weight of 427.77 g/mol. Its IUPAC name is 4-[5-(3-chloro-5-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[5-(3-chloro-5-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
PubChem CID178099922
Molecular FormulaC18H13ClF3N3O4
Molecular Weight427.77 g/mol
Exact Mass427.05
IUPAC Name4-[5-(3-chloro-5-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc([N+](=O)[O-])c3)(C(F)(F)F)C2)ccc1C(N)=O
InChIInChI=1S/C18H13ClF3N3O4/c1-9-4-10(2-3-14(9)16(23)26)15-8-17(29-24-15,18(20,21)22)11-5-12(19)7-13(6-11)25(27)28/h2-7H,8H2,1H3,(H2,23,26)
InChIKeyCVEUNJWZMYPKLY-UHFFFAOYSA-N
XLogP4.24
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.77
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3-amino-5-chlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 178099924
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
ethane;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 143943224
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone
CID 59563493
methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-hydroxyiminoacetate
CID 173073852
1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 59563487
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethoxymethyl)benzamide
CID 25217023
5-(3,5-dichlorophenyl)-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58223544
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-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 53355387
N'-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide
CID 163288345

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-5-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?
The IUPAC name of 4-[5-(3-chloro-5-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide (CID 178099922) is 4-[5-(3-chloro-5-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide.
What is the SMILES notation for 4-[5-(3-chloro-5-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?
The canonical SMILES for 4-[5-(3-chloro-5-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide is Cc1cc(C2=NOC(c3cc(Cl)cc([N+](=O)[O-])c3)(C(F)(F)F)C2)ccc1C(N)=O.
What is the InChIKey of 4-[5-(3-chloro-5-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?
The InChIKey is CVEUNJWZMYPKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O4/c1-9-4-10(2-3-14(9)16(23)26)15-8-17(29-24-15,18(20,21)22)11-5-12(19)7-13(6-11)25(27)28/h2-7H,8H2,1H3,(H2,23,26).
What are the key properties of 4-[5-(3-chloro-5-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?
4-[5-(3-chloro-5-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide has a molecular weight of 427.77 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-5-nitrophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide is sourced from PubChem (CID 178099922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).