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

C13H12ClF5N4O2S — CID 118588514

IUPAC(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-5-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]pyrrolidin-3-one
SMILESO=C1CN(Cc2nc3sc(CO)nn3c2C(F)(F)F)C[C@H]1CC(F)(F)Cl
InChIInChI=1S/C13H12ClF5N4O2S/c14-12(15,16)1-6-2-22(4-8(6)25)3-7-10(13(17,18)19)23-11(20-7)26-9(5-24)21-23/h6,24H,1-5H2/t6-/m1/s1
InChIKeyFXLFINTZXNGRDR-ZCFIWIBFSA-N
MW418.78 g/mol
LogP2.52
Rot. Bonds5

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

(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-5-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]pyrrolidin-3-one (PubChem CID 118588514) has the molecular formula C13H12ClF5N4O2S and a molecular weight of 418.78 g/mol. Its IUPAC name is (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-5-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]pyrrolidin-3-one.

Molecular Properties

Compound Name(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-5-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]pyrrolidin-3-one
PubChem CID118588514
Molecular FormulaC13H12ClF5N4O2S
Molecular Weight418.78 g/mol
Exact Mass418.03
IUPAC Name(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-5-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]pyrrolidin-3-one
SMILESO=C1CN(Cc2nc3sc(CO)nn3c2C(F)(F)F)C[C@H]1CC(F)(F)Cl
InChIInChI=1S/C13H12ClF5N4O2S/c14-12(15,16)1-6-2-22(4-8(6)25)3-7-10(13(17,18)19)23-11(20-7)26-9(5-24)21-23/h6,24H,1-5H2/t6-/m1/s1
InChIKeyFXLFINTZXNGRDR-ZCFIWIBFSA-N
XLogP2.52
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.78
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-5-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]pyrrolidin-3-one?
The IUPAC name of (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-5-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]pyrrolidin-3-one (CID 118588514) is (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-5-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]pyrrolidin-3-one.
What is the SMILES notation for (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-5-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]pyrrolidin-3-one?
The canonical SMILES for (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-5-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]pyrrolidin-3-one is O=C1CN(Cc2nc3sc(CO)nn3c2C(F)(F)F)C[C@H]1CC(F)(F)Cl.
What is the InChIKey of (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-5-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]pyrrolidin-3-one?
The InChIKey is FXLFINTZXNGRDR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C13H12ClF5N4O2S/c14-12(15,16)1-6-2-22(4-8(6)25)3-7-10(13(17,18)19)23-11(20-7)26-9(5-24)21-23/h6,24H,1-5H2/t6-/m1/s1.
What are the key properties of (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-5-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]pyrrolidin-3-one?
(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-5-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]pyrrolidin-3-one has a molecular weight of 418.78 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(hydroxymethyl)-5-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]methyl]pyrrolidin-3-one is sourced from PubChem (CID 118588514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).