1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate

C22H19Cl2F2N3O3 — CID 55606652

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCC(OC(=O)C1CCCN1C(=O)c1cc(Cl)ccc1Cl)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C22H19Cl2F2N3O3/c1-12(19-27-16-5-2-3-6-17(16)29(19)22(25)26)32-21(31)18-7-4-10-28(18)20(30)14-11-13(23)8-9-15(14)24/h2-3,5-6,8-9,11-12,18,22H,4,7,10H2,1H3
InChIKeyXBXLLPODUAAEJA-UHFFFAOYSA-N
MW482.31 g/mol
LogP5.65
Rot. Bonds5

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 55606652) has the molecular formula C22H19Cl2F2N3O3 and a molecular weight of 482.31 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID55606652
Molecular FormulaC22H19Cl2F2N3O3
Molecular Weight482.31 g/mol
Exact Mass481.08
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCC(OC(=O)C1CCCN1C(=O)c1cc(Cl)ccc1Cl)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C22H19Cl2F2N3O3/c1-12(19-27-16-5-2-3-6-17(16)29(19)22(25)26)32-21(31)18-7-4-10-28(18)20(30)14-11-13(23)8-9-15(14)24/h2-3,5-6,8-9,11-12,18,22H,4,7,10H2,1H3
InChIKeyXBXLLPODUAAEJA-UHFFFAOYSA-N
XLogP5.65
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.31
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate (CID 55606652) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate is CC(OC(=O)C1CCCN1C(=O)c1cc(Cl)ccc1Cl)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is XBXLLPODUAAEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F2N3O3/c1-12(19-27-16-5-2-3-6-17(16)29(19)22(25)26)32-21(31)18-7-4-10-28(18)20(30)14-11-13(23)8-9-15(14)24/h2-3,5-6,8-9,11-12,18,22H,4,7,10H2,1H3.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 482.31 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55606652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).