N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide

C17H19F4NO2 — CID 95635249

IUPACN-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1ccc(F)c(C(F)(F)F)c1)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
InChIInChI=1S/C17H19F4NO2/c1-16(2)13(10-6-7-24-14(10)16)22(3)15(23)9-4-5-12(18)11(8-9)17(19,20)21/h4-5,8,10,13-14H,6-7H2,1-3H3/t10-,13-,14+/m1/s1
InChIKeyOIXXPYOHNRPZBT-HONMWMINSA-N
MW345.34 g/mol
LogP3.73
Rot. Bonds2

About N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide

N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 95635249) has the molecular formula C17H19F4NO2 and a molecular weight of 345.34 g/mol. Its IUPAC name is N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide
PubChem CID95635249
Molecular FormulaC17H19F4NO2
Molecular Weight345.34 g/mol
Exact Mass345.14
IUPAC NameN-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1ccc(F)c(C(F)(F)F)c1)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
InChIInChI=1S/C17H19F4NO2/c1-16(2)13(10-6-7-24-14(10)16)22(3)15(23)9-4-5-12(18)11(8-9)17(19,20)21/h4-5,8,10,13-14H,6-7H2,1-3H3/t10-,13-,14+/m1/s1
InChIKeyOIXXPYOHNRPZBT-HONMWMINSA-N
XLogP3.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide (CID 95635249) is N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide is CN(C(=O)c1ccc(F)c(C(F)(F)F)c1)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C.
What is the InChIKey of N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is OIXXPYOHNRPZBT-HONMWMINSA-N. The full InChI is InChI=1S/C17H19F4NO2/c1-16(2)13(10-6-7-24-14(10)16)22(3)15(23)9-4-5-12(18)11(8-9)17(19,20)21/h4-5,8,10,13-14H,6-7H2,1-3H3/t10-,13-,14+/m1/s1.
What are the key properties of N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide?
N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 345.34 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-fluoro-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 95635249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).