2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride

C23H29ClFN3O — CID 21078142

IUPAC2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
SMILESCN(CCN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1.Cl
InChIInChI=1S/C23H28FN3O.ClH/c1-25(21-8-6-20(24)7-9-21)14-15-26-12-10-18(11-13-26)16-27-17-19-4-2-3-5-22(19)23(27)28;/h2-9,18H,10-17H2,1H3;1H
InChIKeyQFTAAABPKYRPRN-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.05
Rot. Bonds6

About 2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride

2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride (PubChem CID 21078142) has the molecular formula C23H29ClFN3O and a molecular weight of 417.96 g/mol. Its IUPAC name is 2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
PubChem CID21078142
Molecular FormulaC23H29ClFN3O
Molecular Weight417.96 g/mol
Exact Mass417.20
IUPAC Name2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
SMILESCN(CCN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1.Cl
InChIInChI=1S/C23H28FN3O.ClH/c1-25(21-8-6-20(24)7-9-21)14-15-26-12-10-18(11-13-26)16-27-17-19-4-2-3-5-22(19)23(27)28;/h2-9,18H,10-17H2,1H3;1H
InChIKeyQFTAAABPKYRPRN-UHFFFAOYSA-N
XLogP4.05
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride (CID 21078142) is 2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride is CN(CCN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1.Cl.
What is the InChIKey of 2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
The InChIKey is QFTAAABPKYRPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O.ClH/c1-25(21-8-6-20(24)7-9-21)14-15-26-12-10-18(11-13-26)16-27-17-19-4-2-3-5-22(19)23(27)28;/h2-9,18H,10-17H2,1H3;1H.
What are the key properties of 2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride has a molecular weight of 417.96 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 21078142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).