N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide

C17H20F4N2O3 — CID 91798052

IUPACN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide
SMILESCN(C)[C@@H]1[C@@H](NC(=O)c2ccccc2OC(F)(F)C(F)F)[C@H]2CCO[C@H]21
InChIInChI=1S/C17H20F4N2O3/c1-23(2)13-12(10-7-8-25-14(10)13)22-15(24)9-5-3-4-6-11(9)26-17(20,21)16(18)19/h3-6,10,12-14,16H,7-8H2,1-2H3,(H,22,24)/t10-,12+,13-,14-/m1/s1
InChIKeyQSBYNKCRDWWJTQ-YXCITZCRSA-N
MW376.35 g/mol
LogP2.37
Rot. Bonds6

About N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide

N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide (PubChem CID 91798052) has the molecular formula C17H20F4N2O3 and a molecular weight of 376.35 g/mol. Its IUPAC name is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide
PubChem CID91798052
Molecular FormulaC17H20F4N2O3
Molecular Weight376.35 g/mol
Exact Mass376.14
IUPAC NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide
SMILESCN(C)[C@@H]1[C@@H](NC(=O)c2ccccc2OC(F)(F)C(F)F)[C@H]2CCO[C@H]21
InChIInChI=1S/C17H20F4N2O3/c1-23(2)13-12(10-7-8-25-14(10)13)22-15(24)9-5-3-4-6-11(9)26-17(20,21)16(18)19/h3-6,10,12-14,16H,7-8H2,1-2H3,(H,22,24)/t10-,12+,13-,14-/m1/s1
InChIKeyQSBYNKCRDWWJTQ-YXCITZCRSA-N
XLogP2.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide?
The IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide (CID 91798052) is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide.
What is the SMILES notation for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide?
The canonical SMILES for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide is CN(C)[C@@H]1[C@@H](NC(=O)c2ccccc2OC(F)(F)C(F)F)[C@H]2CCO[C@H]21.
What is the InChIKey of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide?
The InChIKey is QSBYNKCRDWWJTQ-YXCITZCRSA-N. The full InChI is InChI=1S/C17H20F4N2O3/c1-23(2)13-12(10-7-8-25-14(10)13)22-15(24)9-5-3-4-6-11(9)26-17(20,21)16(18)19/h3-6,10,12-14,16H,7-8H2,1-2H3,(H,22,24)/t10-,12+,13-,14-/m1/s1.
What are the key properties of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide?
N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide has a molecular weight of 376.35 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide is sourced from PubChem (CID 91798052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).