N-[(1S,4S,6R)-4-[4-(trifluoromethyl)phenyl]-3-oxabicyclo[4.2.0]octan-1-yl]benzamide

C21H20F3NO2 — CID 139192055

IUPACN-[(1S,4S,6R)-4-[4-(trifluoromethyl)phenyl]-3-oxabicyclo[4.2.0]octan-1-yl]benzamide
SMILESO=C(N[C@@]12CC[C@@H]1C[C@@H](c1ccc(C(F)(F)F)cc1)OC2)c1ccccc1
InChIInChI=1S/C21H20F3NO2/c22-21(23,24)16-8-6-14(7-9-16)18-12-17-10-11-20(17,13-27-18)25-19(26)15-4-2-1-3-5-15/h1-9,17-18H,10-13H2,(H,25,26)/t17-,18+,20-/m1/s1
InChIKeyJHFRMNUIJWQFJZ-WSTZPKSXSA-N
MW375.39 g/mol
LogP4.75
Rot. Bonds3

About N-[(1S,4S,6R)-4-[4-(trifluoromethyl)phenyl]-3-oxabicyclo[4.2.0]octan-1-yl]benzamide

N-[(1S,4S,6R)-4-[4-(trifluoromethyl)phenyl]-3-oxabicyclo[4.2.0]octan-1-yl]benzamide (PubChem CID 139192055) has the molecular formula C21H20F3NO2 and a molecular weight of 375.39 g/mol. Its IUPAC name is N-[(1S,4S,6R)-4-[4-(trifluoromethyl)phenyl]-3-oxabicyclo[4.2.0]octan-1-yl]benzamide.

Molecular Properties

Compound NameN-[(1S,4S,6R)-4-[4-(trifluoromethyl)phenyl]-3-oxabicyclo[4.2.0]octan-1-yl]benzamide
PubChem CID139192055
Molecular FormulaC21H20F3NO2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC NameN-[(1S,4S,6R)-4-[4-(trifluoromethyl)phenyl]-3-oxabicyclo[4.2.0]octan-1-yl]benzamide
SMILESO=C(N[C@@]12CC[C@@H]1C[C@@H](c1ccc(C(F)(F)F)cc1)OC2)c1ccccc1
InChIInChI=1S/C21H20F3NO2/c22-21(23,24)16-8-6-14(7-9-16)18-12-17-10-11-20(17,13-27-18)25-19(26)15-4-2-1-3-5-15/h1-9,17-18H,10-13H2,(H,25,26)/t17-,18+,20-/m1/s1
InChIKeyJHFRMNUIJWQFJZ-WSTZPKSXSA-N
XLogP4.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S,6R)-4-[4-(trifluoromethyl)phenyl]-3-oxabicyclo[4.2.0]octan-1-yl]benzamide?
The IUPAC name of N-[(1S,4S,6R)-4-[4-(trifluoromethyl)phenyl]-3-oxabicyclo[4.2.0]octan-1-yl]benzamide (CID 139192055) is N-[(1S,4S,6R)-4-[4-(trifluoromethyl)phenyl]-3-oxabicyclo[4.2.0]octan-1-yl]benzamide.
What is the SMILES notation for N-[(1S,4S,6R)-4-[4-(trifluoromethyl)phenyl]-3-oxabicyclo[4.2.0]octan-1-yl]benzamide?
The canonical SMILES for N-[(1S,4S,6R)-4-[4-(trifluoromethyl)phenyl]-3-oxabicyclo[4.2.0]octan-1-yl]benzamide is O=C(N[C@@]12CC[C@@H]1C[C@@H](c1ccc(C(F)(F)F)cc1)OC2)c1ccccc1.
What is the InChIKey of N-[(1S,4S,6R)-4-[4-(trifluoromethyl)phenyl]-3-oxabicyclo[4.2.0]octan-1-yl]benzamide?
The InChIKey is JHFRMNUIJWQFJZ-WSTZPKSXSA-N. The full InChI is InChI=1S/C21H20F3NO2/c22-21(23,24)16-8-6-14(7-9-16)18-12-17-10-11-20(17,13-27-18)25-19(26)15-4-2-1-3-5-15/h1-9,17-18H,10-13H2,(H,25,26)/t17-,18+,20-/m1/s1.
What are the key properties of N-[(1S,4S,6R)-4-[4-(trifluoromethyl)phenyl]-3-oxabicyclo[4.2.0]octan-1-yl]benzamide?
N-[(1S,4S,6R)-4-[4-(trifluoromethyl)phenyl]-3-oxabicyclo[4.2.0]octan-1-yl]benzamide has a molecular weight of 375.39 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S,6R)-4-[4-(trifluoromethyl)phenyl]-3-oxabicyclo[4.2.0]octan-1-yl]benzamide is sourced from PubChem (CID 139192055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).