3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

C21H23F3N4O2 — CID 11475645

IUPAC3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCN1CCN(c2ncccc2OC2CCN(c3ccc(C(F)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C21H23F3N4O2/c1-26-11-13-27(14-12-26)19-17(3-2-9-25-19)30-18-8-10-28(20(18)29)16-6-4-15(5-7-16)21(22,23)24/h2-7,9,18H,8,10-14H2,1H3
InChIKeyZVSOQSKNHYBFFF-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.04
Rot. Bonds4

About 3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 11475645) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID11475645
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCN1CCN(c2ncccc2OC2CCN(c3ccc(C(F)(F)F)cc3)C2=O)CC1
InChIInChI=1S/C21H23F3N4O2/c1-26-11-13-27(14-12-26)19-17(3-2-9-25-19)30-18-8-10-28(20(18)29)16-6-4-15(5-7-16)21(22,23)24/h2-7,9,18H,8,10-14H2,1H3
InChIKeyZVSOQSKNHYBFFF-UHFFFAOYSA-N
XLogP3.04
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 11475645) is 3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is CN1CCN(c2ncccc2OC2CCN(c3ccc(C(F)(F)F)cc3)C2=O)CC1.
What is the InChIKey of 3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is ZVSOQSKNHYBFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-26-11-13-27(14-12-26)19-17(3-2-9-25-19)30-18-8-10-28(20(18)29)16-6-4-15(5-7-16)21(22,23)24/h2-7,9,18H,8,10-14H2,1H3.
What are the key properties of 3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 420.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 11475645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).