(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]pyrrolidin-2-one

C14H15ClF5N4O2S+ — CID 171390613

IUPAC(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]pyrrolidin-2-one
SMILESCOCc1n[n+]2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)[nH]c2s1
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/p+1/t7-/m1/s1
InChIKeyDCXFIOLWWRXEQH-SSDOTTSWSA-O
MW433.81 g/mol
LogP2.95
Rot. Bonds6

About (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]pyrrolidin-2-one

(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]pyrrolidin-2-one (PubChem CID 171390613) has the molecular formula C14H15ClF5N4O2S+ and a molecular weight of 433.81 g/mol. Its IUPAC name is (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]pyrrolidin-2-one
PubChem CID171390613
Molecular FormulaC14H15ClF5N4O2S+
Molecular Weight433.81 g/mol
Exact Mass433.05
IUPAC Name(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]pyrrolidin-2-one
SMILESCOCc1n[n+]2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)[nH]c2s1
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/p+1/t7-/m1/s1
InChIKeyDCXFIOLWWRXEQH-SSDOTTSWSA-O
XLogP2.95
TPSA62.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.81
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]pyrrolidin-2-one (CID 171390613) is (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]pyrrolidin-2-one is COCc1n[n+]2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)[nH]c2s1.
What is the InChIKey of (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]pyrrolidin-2-one?
The InChIKey is DCXFIOLWWRXEQH-SSDOTTSWSA-O. 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/p+1/t7-/m1/s1.
What are the key properties of (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]pyrrolidin-2-one?
(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]pyrrolidin-2-one has a molecular weight of 433.81 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)-7H-imidazo[2,1-b][1,3,4]thiadiazol-4-ium-5-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171390613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).