2,3,4,5,6-pentafluoro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide

C21H11F5N2O2 — CID 3363557

IUPAC2,3,4,5,6-pentafluoro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)oc2c1
InChIInChI=1S/C21H11F5N2O2/c1-9-2-7-12-13(8-9)30-21(28-12)10-3-5-11(6-4-10)27-20(29)14-15(22)17(24)19(26)18(25)16(14)23/h2-8H,1H3,(H,27,29)
InChIKeyXUGFLMNYZPYLDK-UHFFFAOYSA-N
MW418.32 g/mol
LogP5.75
Rot. Bonds3

About 2,3,4,5,6-pentafluoro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide

2,3,4,5,6-pentafluoro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide (PubChem CID 3363557) has the molecular formula C21H11F5N2O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
PubChem CID3363557
Molecular FormulaC21H11F5N2O2
Molecular Weight418.32 g/mol
Exact Mass418.07
IUPAC Name2,3,4,5,6-pentafluoro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)oc2c1
InChIInChI=1S/C21H11F5N2O2/c1-9-2-7-12-13(8-9)30-21(28-12)10-3-5-11(6-4-10)27-20(29)14-15(22)17(24)19(26)18(25)16(14)23/h2-8H,1H3,(H,27,29)
InChIKeyXUGFLMNYZPYLDK-UHFFFAOYSA-N
XLogP5.75
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.32
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 17100800
(E)-N,N'-bis[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-2-enediamide
CID 101118961
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-1-carboxamide
CID 3100050
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2-diphenylacetamide
CID 4244780
2,3,4,5,6-pentafluoro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 4135318
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-oxochromene-3-carboxamide
CID 3632936
3,5-diethoxy-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1363581
2,3,5,6-tetrafluoro-4-methoxy-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 17110623
3-methyl-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2833240
N-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17110595
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 2945169
2-(3,5-dimethylphenoxy)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 17027171

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide (CID 3363557) is 2,3,4,5,6-pentafluoro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide is Cc1ccc2nc(-c3ccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)oc2c1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide?
The InChIKey is XUGFLMNYZPYLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F5N2O2/c1-9-2-7-12-13(8-9)30-21(28-12)10-3-5-11(6-4-10)27-20(29)14-15(22)17(24)19(26)18(25)16(14)23/h2-8H,1H3,(H,27,29).
What are the key properties of 2,3,4,5,6-pentafluoro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide?
2,3,4,5,6-pentafluoro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide has a molecular weight of 418.32 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 3363557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).