3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride

C23H27ClF3N3O — CID 22343561

IUPAC3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride
SMILESCN1CCN(c2ccccc2CC2CCN(c3ccc(C(F)(F)F)cc3)C2=O)CC1.Cl
InChIInChI=1S/C23H26F3N3O.ClH/c1-27-12-14-28(15-13-27)21-5-3-2-4-17(21)16-18-10-11-29(22(18)30)20-8-6-19(7-9-20)23(24,25)26;/h2-9,18H,10-16H2,1H3;1H
InChIKeyUSMOFEYIYWXRSM-UHFFFAOYSA-N
MW453.94 g/mol
LogP4.47
Rot. Bonds4

About 3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride

3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride (PubChem CID 22343561) has the molecular formula C23H27ClF3N3O and a molecular weight of 453.94 g/mol. Its IUPAC name is 3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride
PubChem CID22343561
Molecular FormulaC23H27ClF3N3O
Molecular Weight453.94 g/mol
Exact Mass453.18
IUPAC Name3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride
SMILESCN1CCN(c2ccccc2CC2CCN(c3ccc(C(F)(F)F)cc3)C2=O)CC1.Cl
InChIInChI=1S/C23H26F3N3O.ClH/c1-27-12-14-28(15-13-27)21-5-3-2-4-17(21)16-18-10-11-29(22(18)30)20-8-6-19(7-9-20)23(24,25)26;/h2-9,18H,10-16H2,1H3;1H
InChIKeyUSMOFEYIYWXRSM-UHFFFAOYSA-N
XLogP4.47
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of 3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride (CID 22343561) is 3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride is CN1CCN(c2ccccc2CC2CCN(c3ccc(C(F)(F)F)cc3)C2=O)CC1.Cl.
What is the InChIKey of 3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is USMOFEYIYWXRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O.ClH/c1-27-12-14-28(15-13-27)21-5-3-2-4-17(21)16-18-10-11-29(22(18)30)20-8-6-19(7-9-20)23(24,25)26;/h2-9,18H,10-16H2,1H3;1H.
What are the key properties of 3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride?
3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 453.94 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 22343561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).