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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Related Compounds

(3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium
CID 59782591
(3R)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
CID 123360822
1-[4-(2-methoxypropan-2-yl)phenyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
CID 123434168
(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 59782576
(3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 143260616
(3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 71090874
(2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one
CID 15984336
(3R)-1-phenyl-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;yttrium
CID 59782565
1-[5-(1-hydroxycyclopentyl)-2-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 11590165
(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 15984415
1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one
CID 11611550
(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 154498751

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).