N-[(3S,6R)-6-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]oxan-3-yl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide

About N-[(3S,6R)-6-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]oxan-3-yl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide

N-[(3S,6R)-6-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]oxan-3-yl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide (PubChem CID 164975573) has the molecular formula C20H21F6N3O6 and a molecular weight of 513.39 g/mol. Its IUPAC name is N-[(3S,6R)-6-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]oxan-3-yl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide.

Molecular Properties

Compound Name	N-[(3S,6R)-6-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]oxan-3-yl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide
PubChem CID	164975573
Molecular Formula	C20H21F6N3O6
Molecular Weight	513.39 g/mol
Exact Mass	513.13
IUPAC Name	N-[(3S,6R)-6-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]oxan-3-yl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide
SMILES	CC(F)(F)OCCOc1nnc([C@H]2CC[C@H](NC(=O)COc3ccc(C(F)(F)F)c(F)c3)CO2)o1
InChI	InChI=1S/C20H21F6N3O6/c1-19(22,23)34-7-6-31-18-29-28-17(35-18)15-5-2-11(9-33-15)27-16(30)10-32-12-3-4-13(14(21)8-12)20(24,25)26/h3-4,8,11,15H,2,5-7,9-10H2,1H3,(H,27,30)/t11-,15+/m0/s1
InChIKey	MXQSHAROJLIFNS-XHDPSFHLSA-N
XLogP	3.65
TPSA	104.94 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.39
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]oxan-3-yl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide?

The IUPAC name of N-[(3S,6R)-6-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]oxan-3-yl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide (CID 164975573) is N-[(3S,6R)-6-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]oxan-3-yl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide.

What is the SMILES notation for N-[(3S,6R)-6-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]oxan-3-yl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide?

The canonical SMILES for N-[(3S,6R)-6-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]oxan-3-yl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide is CC(F)(F)OCCOc1nnc([C@H]2CC[C@H](NC(=O)COc3ccc(C(F)(F)F)c(F)c3)CO2)o1.

What is the InChIKey of N-[(3S,6R)-6-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]oxan-3-yl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide?

The InChIKey is MXQSHAROJLIFNS-XHDPSFHLSA-N. The full InChI is InChI=1S/C20H21F6N3O6/c1-19(22,23)34-7-6-31-18-29-28-17(35-18)15-5-2-11(9-33-15)27-16(30)10-32-12-3-4-13(14(21)8-12)20(24,25)26/h3-4,8,11,15H,2,5-7,9-10H2,1H3,(H,27,30)/t11-,15+/m0/s1.

What are the key properties of N-[(3S,6R)-6-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]oxan-3-yl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide?

N-[(3S,6R)-6-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]oxan-3-yl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide has a molecular weight of 513.39 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6R)-6-[5-[2-(1,1-difluoroethoxy)ethoxy]-1,3,4-oxadiazol-2-yl]oxan-3-yl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide is sourced from PubChem (CID 164975573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).