4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)-3-methyl-1-[[2-(methylaminomethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]imidazolidin-2-one

C28H30Cl2F10N10O3S2 — CID 161365346

IUPAC4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)-3-methyl-1-[[2-(methylaminomethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]imidazolidin-2-one
SMILESCNCc1nn2c(CN3CC(CC(F)(F)Cl)N(C)C3=O)c(C(F)(F)F)nc2s1.COCc1nn2c(CN3CC(CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1
InChIInChI=1S/C14H16ClF5N6OS.C14H14ClF5N4O2S/c1-21-4-9-23-26-8(10(14(18,19)20)22-11(26)28-9)6-25-5-7(3-13(15,16)17)24(2)12(25)27;1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7,21H,3-6H2,1-2H3;7H,2-6H2,1H3
InChIKeyVPSVYENMEUFGEL-UHFFFAOYSA-N
MW879.63 g/mol
LogP6.51
Rot. Bonds12

About 4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)-3-methyl-1-[[2-(methylaminomethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]imidazolidin-2-one

4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)-3-methyl-1-[[2-(methylaminomethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]imidazolidin-2-one (PubChem CID 161365346) has the molecular formula C28H30Cl2F10N10O3S2 and a molecular weight of 879.63 g/mol. Its IUPAC name is 4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)-3-methyl-1-[[2-(methylaminomethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]imidazolidin-2-one.

Molecular Properties

Compound Name4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)-3-methyl-1-[[2-(methylaminomethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]imidazolidin-2-one
PubChem CID161365346
Molecular FormulaC28H30Cl2F10N10O3S2
Molecular Weight879.63 g/mol
Exact Mass878.12
IUPAC Name4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)-3-methyl-1-[[2-(methylaminomethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]imidazolidin-2-one
SMILESCNCc1nn2c(CN3CC(CC(F)(F)Cl)N(C)C3=O)c(C(F)(F)F)nc2s1.COCc1nn2c(CN3CC(CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1
InChIInChI=1S/C14H16ClF5N6OS.C14H14ClF5N4O2S/c1-21-4-9-23-26-8(10(14(18,19)20)22-11(26)28-9)6-25-5-7(3-13(15,16)17)24(2)12(25)27;1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7,21H,3-6H2,1-2H3;7H,2-6H2,1H3
InChIKeyVPSVYENMEUFGEL-UHFFFAOYSA-N
XLogP6.51
TPSA125.50 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.63
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)-3-methyl-1-[[2-(methylaminomethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]imidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)-3-methyl-1-[[2-(methylaminomethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]imidazolidin-2-one?
The IUPAC name of 4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)-3-methyl-1-[[2-(methylaminomethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]imidazolidin-2-one (CID 161365346) is 4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)-3-methyl-1-[[2-(methylaminomethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]imidazolidin-2-one.
What is the SMILES notation for 4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)-3-methyl-1-[[2-(methylaminomethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]imidazolidin-2-one?
The canonical SMILES for 4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)-3-methyl-1-[[2-(methylaminomethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]imidazolidin-2-one is CNCc1nn2c(CN3CC(CC(F)(F)Cl)N(C)C3=O)c(C(F)(F)F)nc2s1.COCc1nn2c(CN3CC(CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1.
What is the InChIKey of 4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)-3-methyl-1-[[2-(methylaminomethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]imidazolidin-2-one?
The InChIKey is VPSVYENMEUFGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF5N6OS.C14H14ClF5N4O2S/c1-21-4-9-23-26-8(10(14(18,19)20)22-11(26)28-9)6-25-5-7(3-13(15,16)17)24(2)12(25)27;1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7,21H,3-6H2,1-2H3;7H,2-6H2,1H3.
What are the key properties of 4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)-3-methyl-1-[[2-(methylaminomethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]imidazolidin-2-one?
4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)-3-methyl-1-[[2-(methylaminomethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]imidazolidin-2-one has a molecular weight of 879.63 g/mol, XLogP of 6.51, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one;4-(2-chloro-2,2-difluoroethyl)-3-methyl-1-[[2-(methylaminomethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]imidazolidin-2-one is sourced from PubChem (CID 161365346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).