N-[4-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]-2,3,4-trifluorobenzamide

C18H13F3N2O4 — CID 110402679

IUPACN-[4-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]-2,3,4-trifluorobenzamide
SMILESCOc1ccc(-c2cnoc2NC(=O)c2ccc(F)c(F)c2F)cc1OC
InChIInChI=1S/C18H13F3N2O4/c1-25-13-6-3-9(7-14(13)26-2)11-8-22-27-18(11)23-17(24)10-4-5-12(19)16(21)15(10)20/h3-8H,1-2H3,(H,23,24)
InChIKeyJQYWPPDDZNXJPA-UHFFFAOYSA-N
MW378.31 g/mol
LogP4.03
Rot. Bonds5

About N-[4-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]-2,3,4-trifluorobenzamide

N-[4-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]-2,3,4-trifluorobenzamide (PubChem CID 110402679) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]-2,3,4-trifluorobenzamide
PubChem CID110402679
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC NameN-[4-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]-2,3,4-trifluorobenzamide
SMILESCOc1ccc(-c2cnoc2NC(=O)c2ccc(F)c(F)c2F)cc1OC
InChIInChI=1S/C18H13F3N2O4/c1-25-13-6-3-9(7-14(13)26-2)11-8-22-27-18(11)23-17(24)10-4-5-12(19)16(21)15(10)20/h3-8H,1-2H3,(H,23,24)
InChIKeyJQYWPPDDZNXJPA-UHFFFAOYSA-N
XLogP4.03
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]-2,3,4-trifluorobenzamide (CID 110402679) is N-[4-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]-2,3,4-trifluorobenzamide is COc1ccc(-c2cnoc2NC(=O)c2ccc(F)c(F)c2F)cc1OC.
What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]-2,3,4-trifluorobenzamide?
The InChIKey is JQYWPPDDZNXJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c1-25-13-6-3-9(7-14(13)26-2)11-8-22-27-18(11)23-17(24)10-4-5-12(19)16(21)15(10)20/h3-8H,1-2H3,(H,23,24).
What are the key properties of N-[4-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]-2,3,4-trifluorobenzamide?
N-[4-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]-2,3,4-trifluorobenzamide has a molecular weight of 378.31 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 110402679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).