4-[7-[[4-[[bis(3,3,3-trifluoropropyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C28H28F6N2O4 — CID 58388994

IUPAC4-[7-[[4-[[bis(3,3,3-trifluoropropyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN(CCC(F)(F)F)CCC(F)(F)F)cc4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C28H28F6N2O4/c29-27(30,31)10-12-35(13-11-28(32,33)34)15-18-4-6-19(7-5-18)17-40-25-3-1-2-21-22(25)16-36(26(21)39)23-9-8-20(37)14-24(23)38/h1-7,23H,8-17H2
InChIKeyDUSRCKZFISHAFS-UHFFFAOYSA-N
MW570.53 g/mol
LogP5.62
Rot. Bonds10

About 4-[7-[[4-[[bis(3,3,3-trifluoropropyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[[4-[[bis(3,3,3-trifluoropropyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 58388994) has the molecular formula C28H28F6N2O4 and a molecular weight of 570.53 g/mol. Its IUPAC name is 4-[7-[[4-[[bis(3,3,3-trifluoropropyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[7-[[4-[[bis(3,3,3-trifluoropropyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
PubChem CID58388994
Molecular FormulaC28H28F6N2O4
Molecular Weight570.53 g/mol
Exact Mass570.20
IUPAC Name4-[7-[[4-[[bis(3,3,3-trifluoropropyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN(CCC(F)(F)F)CCC(F)(F)F)cc4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C28H28F6N2O4/c29-27(30,31)10-12-35(13-11-28(32,33)34)15-18-4-6-19(7-5-18)17-40-25-3-1-2-21-22(25)16-36(26(21)39)23-9-8-20(37)14-24(23)38/h1-7,23H,8-17H2
InChIKeyDUSRCKZFISHAFS-UHFFFAOYSA-N
XLogP5.62
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Iberdomide
CID 67335295
3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353229
3-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353320
3-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353322
3-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353412
3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353508
3-[3-oxo-7-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67332604
3-(3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 25015657
3-[4-({4-[(4-methylpiperazin-1-yl)methyl]phenyl}methoxy)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334120
3-(4-((4-(Morpholinomethyl)benzyl)oxy)-1-oxoisoindolin-2-yl)piperidine-2,6-dione
CID 53328043
trans-N-(4-{2-[4-(2,3-Dihydro-benzofuran-4-yl)-piperidin-1-yl]-ethyl}-cyclohexyl)-4-trifluoromethyl-benzamide
CID 57385425
3-{4-[4-(2-Morpholin-4-yl-ethyl)-benzyloxy]-1-oxo-1,3-dihydro-isoindol-2-yl}-piperidine-2,6-dione
CID 58389300

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[4-[[bis(3,3,3-trifluoropropyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[7-[[4-[[bis(3,3,3-trifluoropropyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 58388994) is 4-[7-[[4-[[bis(3,3,3-trifluoropropyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[7-[[4-[[bis(3,3,3-trifluoropropyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[7-[[4-[[bis(3,3,3-trifluoropropyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN(CCC(F)(F)F)CCC(F)(F)F)cc4)cccc3C2=O)C(=O)C1.
What is the InChIKey of 4-[7-[[4-[[bis(3,3,3-trifluoropropyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The InChIKey is DUSRCKZFISHAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N2O4/c29-27(30,31)10-12-35(13-11-28(32,33)34)15-18-4-6-19(7-5-18)17-40-25-3-1-2-21-22(25)16-36(26(21)39)23-9-8-20(37)14-24(23)38/h1-7,23H,8-17H2.
What are the key properties of 4-[7-[[4-[[bis(3,3,3-trifluoropropyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
4-[7-[[4-[[bis(3,3,3-trifluoropropyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 570.53 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[[4-[[bis(3,3,3-trifluoropropyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 58388994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).