1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-2-one

C22H23F3N4O2 — CID 91913114

IUPAC1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-2-one
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN(C2CCN(Cc3cccnc3)C2=O)CC1
InChIInChI=1S/C22H23F3N4O2/c23-22(24,25)18-5-1-4-17(13-18)20(30)28-11-9-27(10-12-28)19-6-8-29(21(19)31)15-16-3-2-7-26-14-16/h1-5,7,13-14,19H,6,8-12,15H2
InChIKeyYSQUPUOIAFGLLW-UHFFFAOYSA-N
MW432.45 g/mol
LogP2.66
Rot. Bonds4

About 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-2-one

1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-2-one (PubChem CID 91913114) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-2-one
PubChem CID91913114
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-2-one
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN(C2CCN(Cc3cccnc3)C2=O)CC1
InChIInChI=1S/C22H23F3N4O2/c23-22(24,25)18-5-1-4-17(13-18)20(30)28-11-9-27(10-12-28)19-6-8-29(21(19)31)15-16-3-2-7-26-14-16/h1-5,7,13-14,19H,6,8-12,15H2
InChIKeyYSQUPUOIAFGLLW-UHFFFAOYSA-N
XLogP2.66
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-2-one (CID 91913114) is 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-2-one is O=C(c1cccc(C(F)(F)F)c1)N1CCN(C2CCN(Cc3cccnc3)C2=O)CC1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-2-one?
The InChIKey is YSQUPUOIAFGLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c23-22(24,25)18-5-1-4-17(13-18)20(30)28-11-9-27(10-12-28)19-6-8-29(21(19)31)15-16-3-2-7-26-14-16/h1-5,7,13-14,19H,6,8-12,15H2.
What are the key properties of 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-2-one?
1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-2-one has a molecular weight of 432.45 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-3-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 91913114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).