(4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio(hydroxy)methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio-[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;dideuteriomethanone;2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole

C42H49Cl5F14N10O8S2 — CID 158625038

IUPAC(4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio(hydroxy)methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio-[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;dideuteriomethanone;2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOCc1nn2cc(C(F)(F)F)nc2s1.O=C1C[C@H](CC(F)(F)Cl)CN1.[2H]C([2H])(Cl)N1C[C@@H](CC(F)(F)Cl)CC1=O.[2H]C([2H])(O)N1C[C@@H](CC(F)(F)Cl)CC1=O.[2H]C([2H])(c1c(C(F)(F)F)nc2sc(COC)nn12)N1C[C@@H](CC(F)(F)Cl)CC1=O.[2H]C([2H])=O
InChIInChI=1S/C14H14ClF5N4O2S.C7H9Cl2F2NO.C7H10ClF2NO2.C7H6F3N3OS.C6H8ClF2NO.CH2O/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;8-4-12-3-5(1-6(12)13)2-7(9,10)11;8-7(9,10)2-5-1-6(13)11(3-5)4-12;1-14-3-5-12-13-2-4(7(8,9)10)11-6(13)15-5;7-6(8,9)2-4-1-5(11)10-3-4;1-2/h7H,2-6H2,1H3;5H,1-4H2;5,12H,1-4H2;2H,3H2,1H3;4H,1-3H2,(H,10,11);1H2/t7-;2*5-;;4-;/m111.1./s1/i5D2;2*4D2;;;1D2
InChIKeyHYMFSFMSWWGRFY-YGTPZYIGSA-N
MW1337.34 g/mol
LogP9.90
Rot. Bonds16

About (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio(hydroxy)methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio-[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;dideuteriomethanone;2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole

(4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio(hydroxy)methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio-[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;dideuteriomethanone;2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 158625038) has the molecular formula C42H49Cl5F14N10O8S2 and a molecular weight of 1337.34 g/mol. Its IUPAC name is (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio(hydroxy)methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio-[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;dideuteriomethanone;2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name(4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio(hydroxy)methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio-[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;dideuteriomethanone;2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID158625038
Molecular FormulaC42H49Cl5F14N10O8S2
Molecular Weight1337.34 g/mol
Exact Mass1334.19
IUPAC Name(4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio(hydroxy)methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio-[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;dideuteriomethanone;2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOCc1nn2cc(C(F)(F)F)nc2s1.O=C1C[C@H](CC(F)(F)Cl)CN1.[2H]C([2H])(Cl)N1C[C@@H](CC(F)(F)Cl)CC1=O.[2H]C([2H])(O)N1C[C@@H](CC(F)(F)Cl)CC1=O.[2H]C([2H])(c1c(C(F)(F)F)nc2sc(COC)nn12)N1C[C@@H](CC(F)(F)Cl)CC1=O.[2H]C([2H])=O
InChIInChI=1S/C14H14ClF5N4O2S.C7H9Cl2F2NO.C7H10ClF2NO2.C7H6F3N3OS.C6H8ClF2NO.CH2O/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;8-4-12-3-5(1-6(12)13)2-7(9,10)11;8-7(9,10)2-5-1-6(13)11(3-5)4-12;1-14-3-5-12-13-2-4(7(8,9)10)11-6(13)15-5;7-6(8,9)2-4-1-5(11)10-3-4;1-2/h7H,2-6H2,1H3;5H,1-4H2;5,12H,1-4H2;2H,3H2,1H3;4H,1-3H2,(H,10,11);1H2/t7-;2*5-;;4-;/m111.1./s1/i5D2;2*4D2;;;1D2
InChIKeyHYMFSFMSWWGRFY-YGTPZYIGSA-N
XLogP9.90
TPSA206.17 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001337.34
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio(hydroxy)methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio-[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;dideuteriomethanone;2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio(hydroxy)methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio-[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;dideuteriomethanone;2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio(hydroxy)methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio-[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;dideuteriomethanone;2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 158625038) is (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio(hydroxy)methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio-[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;dideuteriomethanone;2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio(hydroxy)methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio-[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;dideuteriomethanone;2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio(hydroxy)methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio-[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;dideuteriomethanone;2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole is COCc1nn2cc(C(F)(F)F)nc2s1.O=C1C[C@H](CC(F)(F)Cl)CN1.[2H]C([2H])(Cl)N1C[C@@H](CC(F)(F)Cl)CC1=O.[2H]C([2H])(O)N1C[C@@H](CC(F)(F)Cl)CC1=O.[2H]C([2H])(c1c(C(F)(F)F)nc2sc(COC)nn12)N1C[C@@H](CC(F)(F)Cl)CC1=O.[2H]C([2H])=O.
What is the InChIKey of (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio(hydroxy)methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio-[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;dideuteriomethanone;2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is HYMFSFMSWWGRFY-YGTPZYIGSA-N. The full InChI is InChI=1S/C14H14ClF5N4O2S.C7H9Cl2F2NO.C7H10ClF2NO2.C7H6F3N3OS.C6H8ClF2NO.CH2O/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;8-4-12-3-5(1-6(12)13)2-7(9,10)11;8-7(9,10)2-5-1-6(13)11(3-5)4-12;1-14-3-5-12-13-2-4(7(8,9)10)11-6(13)15-5;7-6(8,9)2-4-1-5(11)10-3-4;1-2/h7H,2-6H2,1H3;5H,1-4H2;5,12H,1-4H2;2H,3H2,1H3;4H,1-3H2,(H,10,11);1H2/t7-;2*5-;;4-;/m111.1./s1/i5D2;2*4D2;;;1D2.
What are the key properties of (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio(hydroxy)methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio-[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;dideuteriomethanone;2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole?
(4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio(hydroxy)methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio-[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;dideuteriomethanone;2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 1337.34 g/mol, XLogP of 9.90, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[chloro(dideuterio)methyl]-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio(hydroxy)methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[dideuterio-[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;(4R)-4-(2-chloro-2,2-difluoroethyl)pyrrolidin-2-one;dideuteriomethanone;2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 158625038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).