(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C28H30F3N3O4 — CID 67334598

IUPAC(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@]1(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C28H30F3N3O4/c1-27(12-9-24(35)32-26(27)37)34-16-22-21(25(34)36)3-2-4-23(22)38-17-19-7-5-18(6-8-19)15-33-13-10-20(11-14-33)28(29,30)31/h2-8,20H,9-17H2,1H3,(H,32,35,37)/t27-/m0/s1
InChIKeyATCZWIWKXKOEAN-MHZLTWQESA-N
MW529.56 g/mol
LogP4.19
Rot. Bonds6

About (3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 67334598) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is (3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID67334598
Molecular FormulaC28H30F3N3O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Name(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@]1(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C28H30F3N3O4/c1-27(12-9-24(35)32-26(27)37)34-16-22-21(25(34)36)3-2-4-23(22)38-17-19-7-5-18(6-8-19)15-33-13-10-20(11-14-33)28(29,30)31/h2-8,20H,9-17H2,1H3,(H,32,35,37)/t27-/m0/s1
InChIKeyATCZWIWKXKOEAN-MHZLTWQESA-N
XLogP4.19
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 67334598) is (3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@]1(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)CCC(=O)NC1=O.
What is the InChIKey of (3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ATCZWIWKXKOEAN-MHZLTWQESA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-27(12-9-24(35)32-26(27)37)34-16-22-21(25(34)36)3-2-4-23(22)38-17-19-7-5-18(6-8-19)15-33-13-10-20(11-14-33)28(29,30)31/h2-8,20H,9-17H2,1H3,(H,32,35,37)/t27-/m0/s1.
What are the key properties of (3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 529.56 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 67334598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).