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

C20H15F5N4O3S — CID 146597632

IUPAC(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]amino]pyrrolidin-2-one
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(OC(F)(F)F)cc3)s2)c(F)c1
InChIInChI=1S/C20H15F5N4O3S/c1-31-11-6-13(21)15(14(22)7-11)12-8-26-17(30)16(12)27-19-29-28-18(33-19)9-2-4-10(5-3-9)32-20(23,24)25/h2-7,12,16H,8H2,1H3,(H,26,30)(H,27,29)/t12-,16-/m0/s1
InChIKeyXGLFZCVKZVNHSJ-LRDDRELGSA-N
MW486.42 g/mol
LogP4.08
Rot. Bonds6

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

(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]amino]pyrrolidin-2-one (PubChem CID 146597632) has the molecular formula C20H15F5N4O3S and a molecular weight of 486.42 g/mol. Its IUPAC name is (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-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-thiadiazol-2-yl]amino]pyrrolidin-2-one
PubChem CID146597632
Molecular FormulaC20H15F5N4O3S
Molecular Weight486.42 g/mol
Exact Mass486.08
IUPAC Name(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]amino]pyrrolidin-2-one
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(OC(F)(F)F)cc3)s2)c(F)c1
InChIInChI=1S/C20H15F5N4O3S/c1-31-11-6-13(21)15(14(22)7-11)12-8-26-17(30)16(12)27-19-29-28-18(33-19)9-2-4-10(5-3-9)32-20(23,24)25/h2-7,12,16H,8H2,1H3,(H,26,30)(H,27,29)/t12-,16-/m0/s1
InChIKeyXGLFZCVKZVNHSJ-LRDDRELGSA-N
XLogP4.08
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122583094
(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
CID 162425434
4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(difluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
CID 175587941
4-[4-[5-[[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]phenoxy]benzonitrile
CID 162425414
(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(difluoromethylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
CID 162425422
(3R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(difluoromethylsulfanyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
CID 175587838
(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
CID 162425423
(3S,4R)-3-[[5-(4-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]amino]-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 146648729
1-[(4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132943
(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]amino]methylamino]pyrrolidin-2-one
CID 166655892
(3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 118132861
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea
CID 142493861

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-thiadiazol-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-thiadiazol-2-yl]amino]pyrrolidin-2-one (CID 146597632) is (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-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-thiadiazol-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-thiadiazol-2-yl]amino]pyrrolidin-2-one is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccc(OC(F)(F)F)cc3)s2)c(F)c1.
What is the InChIKey of (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]amino]pyrrolidin-2-one?
The InChIKey is XGLFZCVKZVNHSJ-LRDDRELGSA-N. The full InChI is InChI=1S/C20H15F5N4O3S/c1-31-11-6-13(21)15(14(22)7-11)12-8-26-17(30)16(12)27-19-29-28-18(33-19)9-2-4-10(5-3-9)32-20(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-thiadiazol-2-yl]amino]pyrrolidin-2-one?
(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]amino]pyrrolidin-2-one has a molecular weight of 486.42 g/mol, XLogP of 4.08, 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-thiadiazol-2-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 146597632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).