4-amino-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide

C19H17F3N2O3 — CID 166286433

IUPAC4-amino-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide
SMILESNC12COC(C(=O)Nc3ccc(Oc4cccc(C(F)(F)F)c4)cc3)(C1)C2
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)12-2-1-3-15(8-12)27-14-6-4-13(5-7-14)24-16(25)18-9-17(23,10-18)11-26-18/h1-8H,9-11,23H2,(H,24,25)
InChIKeyVKJQTJHAVXGBFY-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.70
Rot. Bonds4

About 4-amino-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide

4-amino-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 166286433) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 4-amino-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide
PubChem CID166286433
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name4-amino-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide
SMILESNC12COC(C(=O)Nc3ccc(Oc4cccc(C(F)(F)F)c4)cc3)(C1)C2
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)12-2-1-3-15(8-12)27-14-6-4-13(5-7-14)24-16(25)18-9-17(23,10-18)11-26-18/h1-8H,9-11,23H2,(H,24,25)
InChIKeyVKJQTJHAVXGBFY-UHFFFAOYSA-N
XLogP3.70
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(oxan-4-yl)-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetamide;hydrochloride
CID 120794131
2-cyano-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 168520366
N-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide
CID 141092789
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate
CID 11683489
4-amino-3-methoxy-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]butanamide;hydrochloride
CID 120592787
1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea
CID 70613271
4-[3-(trifluoromethyl)phenoxy]aniline
CID 2760750
3-methyl-N-(4-phenoxyphenyl)-N'-[3-(trifluoromethyl)phenyl]pentanediamide
CID 3688327
ethyl N-[4-methoxy-1-methyl-5-[[4-[3-(trifluoromethyl)phenoxy]phenyl]carbamoyl]pyrrol-3-yl]carbamate
CID 24798645
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
1-[[3-(2,2,2-trifluoroethylamino)phenyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
CID 166300811
3-[3-(trifluoromethyl)phenoxy]benzohydrazide
CID 69484751

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of 4-amino-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide (CID 166286433) is 4-amino-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for 4-amino-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for 4-amino-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide is NC12COC(C(=O)Nc3ccc(Oc4cccc(C(F)(F)F)c4)cc3)(C1)C2.
What is the InChIKey of 4-amino-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is VKJQTJHAVXGBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c20-19(21,22)12-2-1-3-15(8-12)27-14-6-4-13(5-7-14)24-16(25)18-9-17(23,10-18)11-26-18/h1-8H,9-11,23H2,(H,24,25).
What are the key properties of 4-amino-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide?
4-amino-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 378.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2-oxabicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 166286433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).