[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C22H21F2N3O3S — CID 16624215

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(OCc1nc2ccccc2n1C(F)F)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C22H21F2N3O3S/c23-22(24)27-17-9-3-2-8-16(17)25-19(27)13-30-21(29)15-7-1-4-10-18(15)31-14-20(28)26-11-5-6-12-26/h1-4,7-10,22H,5-6,11-14H2
InChIKeyVRUWAJUABKFWDO-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.50
Rot. Bonds7

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 16624215) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID16624215
Molecular FormulaC22H21F2N3O3S
Molecular Weight445.49 g/mol
Exact Mass445.13
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(OCc1nc2ccccc2n1C(F)F)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C22H21F2N3O3S/c23-22(24)27-17-9-3-2-8-16(17)25-19(27)13-30-21(29)15-7-1-4-10-18(15)31-14-20(28)26-11-5-6-12-26/h1-4,7-10,22H,5-6,11-14H2
InChIKeyVRUWAJUABKFWDO-UHFFFAOYSA-N
XLogP4.50
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-hydroxy-3-methylbenzoate
CID 16624884
(2-amino-2-oxoethyl) 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2648719
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-propan-2-ylbenzoate
CID 16624687
(4-methylphenyl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 55306418
[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-methylpyrazole-4-carboxylate
CID 16625572
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-propan-2-yloxybenzoate
CID 16610071
1-[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide
CID 33245612
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate
CID 18271109
[1-(difluoromethyl)benzimidazol-2-yl]methyl 5-chloro-2-methoxybenzoate
CID 16624269
[2-(4-chlorophenyl)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2644708
(1-cyanoindolizin-2-yl)methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16616439
2-(4-methoxyphenoxy)ethyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7199870

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 16624215) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is O=C(OCc1nc2ccccc2n1C(F)F)c1ccccc1SCC(=O)N1CCCC1.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is VRUWAJUABKFWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c23-22(24)27-17-9-3-2-8-16(17)25-19(27)13-30-21(29)15-7-1-4-10-18(15)31-14-20(28)26-11-5-6-12-26/h1-4,7-10,22H,5-6,11-14H2.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 445.49 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 16624215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).