3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

C21H22F2N4O2 — CID 91925972

IUPAC3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
SMILESO=C(c1cc(F)cc(F)c1)N1CCN(C2CCN(Cc3cccnc3)C2=O)CC1
InChIInChI=1S/C21H22F2N4O2/c22-17-10-16(11-18(23)12-17)20(28)26-8-6-25(7-9-26)19-3-5-27(21(19)29)14-15-2-1-4-24-13-15/h1-2,4,10-13,19H,3,5-9,14H2
InChIKeyGCIGGPQWCKIITL-UHFFFAOYSA-N
MW400.43 g/mol
LogP1.92
Rot. Bonds4

About 3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one (PubChem CID 91925972) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
PubChem CID91925972
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
SMILESO=C(c1cc(F)cc(F)c1)N1CCN(C2CCN(Cc3cccnc3)C2=O)CC1
InChIInChI=1S/C21H22F2N4O2/c22-17-10-16(11-18(23)12-17)20(28)26-8-6-25(7-9-26)19-3-5-27(21(19)29)14-15-2-1-4-24-13-15/h1-2,4,10-13,19H,3,5-9,14H2
InChIKeyGCIGGPQWCKIITL-UHFFFAOYSA-N
XLogP1.92
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one (CID 91925972) is 3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one is O=C(c1cc(F)cc(F)c1)N1CCN(C2CCN(Cc3cccnc3)C2=O)CC1.
What is the InChIKey of 3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
The InChIKey is GCIGGPQWCKIITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c22-17-10-16(11-18(23)12-17)20(28)26-8-6-25(7-9-26)19-3-5-27(21(19)29)14-15-2-1-4-24-13-15/h1-2,4,10-13,19H,3,5-9,14H2.
What are the key properties of 3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one has a molecular weight of 400.43 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 91925972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).