N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-(trifluoromethoxy)benzamide

C26H19F3N2O3 — CID 46101136

IUPACN-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-(trifluoromethoxy)benzamide
SMILESCN(C(=O)c1cccc(OC(F)(F)F)c1)c1ccc(-c2onc3c2CCc2ccccc2-3)cc1
InChIInChI=1S/C26H19F3N2O3/c1-31(25(32)18-6-4-7-20(15-18)33-26(27,28)29)19-12-9-17(10-13-19)24-22-14-11-16-5-2-3-8-21(16)23(22)30-34-24/h2-10,12-13,15H,11,14H2,1H3
InChIKeyUZNQTYWRGHIYQG-UHFFFAOYSA-N
MW464.44 g/mol
LogP6.28
Rot. Bonds4

About N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-(trifluoromethoxy)benzamide

N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-(trifluoromethoxy)benzamide (PubChem CID 46101136) has the molecular formula C26H19F3N2O3 and a molecular weight of 464.44 g/mol. Its IUPAC name is N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-(trifluoromethoxy)benzamide
PubChem CID46101136
Molecular FormulaC26H19F3N2O3
Molecular Weight464.44 g/mol
Exact Mass464.13
IUPAC NameN-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-(trifluoromethoxy)benzamide
SMILESCN(C(=O)c1cccc(OC(F)(F)F)c1)c1ccc(-c2onc3c2CCc2ccccc2-3)cc1
InChIInChI=1S/C26H19F3N2O3/c1-31(25(32)18-6-4-7-20(15-18)33-26(27,28)29)19-12-9-17(10-13-19)24-22-14-11-16-5-2-3-8-21(16)23(22)30-34-24/h2-10,12-13,15H,11,14H2,1H3
InChIKeyUZNQTYWRGHIYQG-UHFFFAOYSA-N
XLogP6.28
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-(trifluoromethoxy)benzamide (CID 46101136) is N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-(trifluoromethoxy)benzamide is CN(C(=O)c1cccc(OC(F)(F)F)c1)c1ccc(-c2onc3c2CCc2ccccc2-3)cc1.
What is the InChIKey of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-(trifluoromethoxy)benzamide?
The InChIKey is UZNQTYWRGHIYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O3/c1-31(25(32)18-6-4-7-20(15-18)33-26(27,28)29)19-12-9-17(10-13-19)24-22-14-11-16-5-2-3-8-21(16)23(22)30-34-24/h2-10,12-13,15H,11,14H2,1H3.
What are the key properties of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-(trifluoromethoxy)benzamide?
N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-(trifluoromethoxy)benzamide has a molecular weight of 464.44 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 46101136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).