1-[2-(3,5-difluorophenyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one

C21H21F2N3O2 — CID 72549386

IUPAC1-[2-(3,5-difluorophenyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
SMILESO=C(Cn1c(=O)n(CCN2CCCC2)c2ccccc21)c1cc(F)cc(F)c1
InChIInChI=1S/C21H21F2N3O2/c22-16-11-15(12-17(23)13-16)20(27)14-26-19-6-2-1-5-18(19)25(21(26)28)10-9-24-7-3-4-8-24/h1-2,5-6,11-13H,3-4,7-10,14H2
InChIKeyXKWQIKJTFUXKDH-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.06
Rot. Bonds6

About 1-[2-(3,5-difluorophenyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one

1-[2-(3,5-difluorophenyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one (PubChem CID 72549386) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[2-(3,5-difluorophenyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
PubChem CID72549386
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name1-[2-(3,5-difluorophenyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
SMILESO=C(Cn1c(=O)n(CCN2CCCC2)c2ccccc21)c1cc(F)cc(F)c1
InChIInChI=1S/C21H21F2N3O2/c22-16-11-15(12-17(23)13-16)20(27)14-26-19-6-2-1-5-18(19)25(21(26)28)10-9-24-7-3-4-8-24/h1-2,5-6,11-13H,3-4,7-10,14H2
InChIKeyXKWQIKJTFUXKDH-UHFFFAOYSA-N
XLogP3.06
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluorophenyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one?
The IUPAC name of 1-[2-(3,5-difluorophenyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one (CID 72549386) is 1-[2-(3,5-difluorophenyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one.
What is the SMILES notation for 1-[2-(3,5-difluorophenyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one?
The canonical SMILES for 1-[2-(3,5-difluorophenyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one is O=C(Cn1c(=O)n(CCN2CCCC2)c2ccccc21)c1cc(F)cc(F)c1.
What is the InChIKey of 1-[2-(3,5-difluorophenyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one?
The InChIKey is XKWQIKJTFUXKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c22-16-11-15(12-17(23)13-16)20(27)14-26-19-6-2-1-5-18(19)25(21(26)28)10-9-24-7-3-4-8-24/h1-2,5-6,11-13H,3-4,7-10,14H2.
What are the key properties of 1-[2-(3,5-difluorophenyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one?
1-[2-(3,5-difluorophenyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one has a molecular weight of 385.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-difluorophenyl)-2-oxoethyl]-3-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one is sourced from PubChem (CID 72549386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).