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

C16H15ClF8N4O4S — CID 118588628

IUPAC4-(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
SMILESCOCc1nn2c(CN3CC(=O)C(CC(F)(F)Cl)C3)c(C(F)(F)F)nc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H14ClF5N4O2S.C2HF3O2/c1-26-6-10-22-24-8(11(14(18,19)20)21-12(24)27-10)4-23-3-7(9(25)5-23)2-13(15,16)17;3-2(4,5)1(6)7/h7H,2-6H2,1H3;(H,6,7)
InChIKeyNFPUUIMOCZRCEW-UHFFFAOYSA-N
MW546.82 g/mol
LogP3.81
Rot. Bonds6

About 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

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 (PubChem CID 118588628) has the molecular formula C16H15ClF8N4O4S and a molecular weight of 546.82 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-3-one;2,2,2-trifluoroacetic acid.

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-3-one;2,2,2-trifluoroacetic acid
PubChem CID118588628
Molecular FormulaC16H15ClF8N4O4S
Molecular Weight546.82 g/mol
Exact Mass546.04
IUPAC Name4-(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
SMILESCOCc1nn2c(CN3CC(=O)C(CC(F)(F)Cl)C3)c(C(F)(F)F)nc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H14ClF5N4O2S.C2HF3O2/c1-26-6-10-22-24-8(11(14(18,19)20)21-12(24)27-10)4-23-3-7(9(25)5-23)2-13(15,16)17;3-2(4,5)1(6)7/h7H,2-6H2,1H3;(H,6,7)
InChIKeyNFPUUIMOCZRCEW-UHFFFAOYSA-N
XLogP3.81
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.82
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-3-one;2,2,2-trifluoroacetic acid?
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-3-one;2,2,2-trifluoroacetic acid (CID 118588628) is 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.
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-3-one;2,2,2-trifluoroacetic acid?
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-3-one;2,2,2-trifluoroacetic acid is COCc1nn2c(CN3CC(=O)C(CC(F)(F)Cl)C3)c(C(F)(F)F)nc2s1.O=C(O)C(F)(F)F.
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-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is NFPUUIMOCZRCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF5N4O2S.C2HF3O2/c1-26-6-10-22-24-8(11(14(18,19)20)21-12(24)27-10)4-23-3-7(9(25)5-23)2-13(15,16)17;3-2(4,5)1(6)7/h7H,2-6H2,1H3;(H,6,7).
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-3-one;2,2,2-trifluoroacetic acid?
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 has a molecular weight of 546.82 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118588628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).