4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

C20H19F3N2O2 — CID 129115639

IUPAC4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1
InChIInChI=1S/C20H19F3N2O2/c21-20(22,23)15-7-1-12(2-8-15)10-25-19(26)14-5-3-13(4-6-14)18-17-9-16(27-18)11-24-17/h1-8,16-18,24H,9-11H2,(H,25,26)/t16-,17-,18+/m0/s1
InChIKeyYEYWUQBCPHJTKA-OKZBNKHCSA-N
MW376.38 g/mol
LogP3.44
Rot. Bonds4

About 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 129115639) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID129115639
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1
InChIInChI=1S/C20H19F3N2O2/c21-20(22,23)15-7-1-12(2-8-15)10-25-19(26)14-5-3-13(4-6-14)18-17-9-16(27-18)11-24-17/h1-8,16-18,24H,9-11H2,(H,25,26)/t16-,17-,18+/m0/s1
InChIKeyYEYWUQBCPHJTKA-OKZBNKHCSA-N
XLogP3.44
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (CID 129115639) is 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1.
What is the InChIKey of 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is YEYWUQBCPHJTKA-OKZBNKHCSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c21-20(22,23)15-7-1-12(2-8-15)10-25-19(26)14-5-3-13(4-6-14)18-17-9-16(27-18)11-24-17/h1-8,16-18,24H,9-11H2,(H,25,26)/t16-,17-,18+/m0/s1.
What are the key properties of 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 376.38 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 129115639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).