(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one

C20H15F5N4O4 — CID 146648736

IUPAC(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c(F)c1
InChIInChI=1S/C20H15F5N4O4/c1-31-11-6-13(21)15(14(22)7-11)12-8-26-17(30)16(12)27-19-29-28-18(32-19)9-2-4-10(5-3-9)33-20(23,24)25/h2-7,12,16H,8H2,1H3,(H,26,30)(H,27,29)/t12-,16-/m0/s1
InChIKeyRUZUBSJPMWAWOJ-LRDDRELGSA-N
MW470.35 g/mol
LogP3.62
Rot. Bonds6

About (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one

(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one (PubChem CID 146648736) has the molecular formula C20H15F5N4O4 and a molecular weight of 470.35 g/mol. Its IUPAC name is (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
PubChem CID146648736
Molecular FormulaC20H15F5N4O4
Molecular Weight470.35 g/mol
Exact Mass470.10
IUPAC Name(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c(F)c1
InChIInChI=1S/C20H15F5N4O4/c1-31-11-6-13(21)15(14(22)7-11)12-8-26-17(30)16(12)27-19-29-28-18(32-19)9-2-4-10(5-3-9)33-20(23,24)25/h2-7,12,16H,8H2,1H3,(H,26,30)(H,27,29)/t12-,16-/m0/s1
InChIKeyRUZUBSJPMWAWOJ-LRDDRELGSA-N
XLogP3.62
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 44590413
CID 44590413
CID 146597625
CID 146597625
CID 146648729
CID 146648729
CID 162425412
CID 162425412
CID 168272852
CID 168272852
CID 168295559
CID 168295559
CID 168293191
CID 168293191
CID 162425427
CID 162425427
CID 52904181
CID 52904181
CID 53166963
CID 53166963
CID 53166971
CID 53166971
CID 53166993
CID 53166993

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
The IUPAC name of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one (CID 146648736) is (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
The canonical SMILES for (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(OC(F)(F)F)cc3)o2)c(F)c1.
What is the InChIKey of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
The InChIKey is RUZUBSJPMWAWOJ-LRDDRELGSA-N. The full InChI is InChI=1S/C20H15F5N4O4/c1-31-11-6-13(21)15(14(22)7-11)12-8-26-17(30)16(12)27-19-29-28-18(32-19)9-2-4-10(5-3-9)33-20(23,24)25/h2-7,12,16H,8H2,1H3,(H,26,30)(H,27,29)/t12-,16-/m0/s1.
What are the key properties of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one?
(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one has a molecular weight of 470.35 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 146648736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).