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

C19H17F3N2O2 — CID 118700330

IUPAC4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1
InChIInChI=1S/C19H17F3N2O2/c20-19(21,22)13-5-7-14(8-6-13)24-18(25)12-3-1-11(2-4-12)17-16-9-15(26-17)10-23-16/h1-8,15-17,23H,9-10H2,(H,24,25)/t15-,16-,17+/m0/s1
InChIKeyVRBXVRPBTZUFDK-YESZJQIVSA-N
MW362.35 g/mol
LogP3.76
Rot. Bonds3

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

4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 118700330) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID118700330
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Name4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1
InChIInChI=1S/C19H17F3N2O2/c20-19(21,22)13-5-7-14(8-6-13)24-18(25)12-3-1-11(2-4-12)17-16-9-15(26-17)10-23-16/h1-8,15-17,23H,9-10H2,(H,24,25)/t15-,16-,17+/m0/s1
InChIKeyVRBXVRPBTZUFDK-YESZJQIVSA-N
XLogP3.76
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 67239574
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CID 67032637
CID 67032637
CID 67239246
CID 67239246
CID 67239247
CID 67239247
CID 67239831
CID 67239831
CID 67239908
CID 67239908
CID 67240729
CID 67240729
CID 118695965
CID 118695965
CID 118700335
CID 118700335
CID 118700339
CID 118700339
CID 118700351
CID 118700351

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]benzamide?
The IUPAC name of 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide (CID 118700330) is 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[4-(trifluoromethyl)phenyl]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]benzamide?
The canonical SMILES for 4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc(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]benzamide?
The InChIKey is VRBXVRPBTZUFDK-YESZJQIVSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c20-19(21,22)13-5-7-14(8-6-13)24-18(25)12-3-1-11(2-4-12)17-16-9-15(26-17)10-23-16/h1-8,15-17,23H,9-10H2,(H,24,25)/t15-,16-,17+/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]benzamide?
4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 362.35 g/mol, XLogP of 3.76, 3 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]benzamide is sourced from PubChem (CID 118700330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).