(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(trideuteriomethoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one

C14H14ClF5N4O2S — CID 52911732

IUPAC(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(trideuteriomethoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
SMILES[2H]C([2H])([2H])OCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1
InChIInChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1/i1D3
InChIKeyDCXFIOLWWRXEQH-ISLPBHIQSA-N
MW435.82 g/mol
LogP3.53
Rot. Bonds7

About (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(trideuteriomethoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one

(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(trideuteriomethoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one (PubChem CID 52911732) has the molecular formula C14H14ClF5N4O2S and a molecular weight of 435.82 g/mol. Its IUPAC name is (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(trideuteriomethoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(trideuteriomethoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
PubChem CID52911732
Molecular FormulaC14H14ClF5N4O2S
Molecular Weight435.82 g/mol
Exact Mass435.06
IUPAC Name(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(trideuteriomethoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
SMILES[2H]C([2H])([2H])OCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1
InChIInChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1/i1D3
InChIKeyDCXFIOLWWRXEQH-ISLPBHIQSA-N
XLogP3.53
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]-4-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 52911615
(4S)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
CID 52911614
4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
CID 139295425
4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(2,2,2-trifluoroethoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one
CID 52911734
(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole;dideuterio-[6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]methanol;ethyl 6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole-2-carboxylate
CID 162242887
4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one;2,2,2-trifluoroacetic acid
CID 118588628
(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-[dideuterio(methoxy)methyl]-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-3-one
CID 152517735
1-(chloromethyl)-4-(2,2-difluoropropyl)pyrrolidin-2-one;4-(2,2-difluoropropyl)-1-(hydroxymethyl)pyrrolidin-2-one;tris(4-(2,2-difluoropropyl)-1-[[2-(methoxymethyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one);diiodomethane;iodoform;methane;2-(methoxymethyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole;molecular iodine
CID 158046659
1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one
CID 15952659
4-(2,2-difluoroethyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
CID 15951703
1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-phenylpyrrolidin-2-one
CID 15952754
1-[[5-chloro-2-(methoxymethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]-4-(3,3,3-trifluoropropyl)imidazolidin-2-one
CID 70980119

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(trideuteriomethoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(trideuteriomethoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one (CID 52911732) is (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(trideuteriomethoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(trideuteriomethoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(trideuteriomethoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one is [2H]C([2H])([2H])OCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1.
What is the InChIKey of (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(trideuteriomethoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one?
The InChIKey is DCXFIOLWWRXEQH-ISLPBHIQSA-N. The full InChI is InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1/i1D3.
What are the key properties of (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(trideuteriomethoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one?
(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(trideuteriomethoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one has a molecular weight of 435.82 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(trideuteriomethoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 52911732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).