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

C30H32F3N3O4 — CID 156501029

IUPAC3-[3-oxo-6-[[(2R)-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4Cc4ccc(C5(C(F)(F)F)CC5)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C30H32F3N3O4/c31-30(32,33)29(12-13-29)21-6-4-19(5-7-21)16-35-14-2-1-3-22(35)18-40-23-8-9-24-20(15-23)17-36(28(24)39)25-10-11-26(37)34-27(25)38/h4-9,15,22,25H,1-3,10-14,16-18H2,(H,34,37,38)/t22-,25?/m1/s1
InChIKeyPLLYHHNSMIGLQK-UFUCKMQHSA-N
MW555.60 g/mol
LogP4.47
Rot. Bonds7

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

3-[3-oxo-6-[[(2R)-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156501029) has the molecular formula C30H32F3N3O4 and a molecular weight of 555.60 g/mol. Its IUPAC name is 3-[3-oxo-6-[[(2R)-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[[(2R)-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID156501029
Molecular FormulaC30H32F3N3O4
Molecular Weight555.60 g/mol
Exact Mass555.23
IUPAC Name3-[3-oxo-6-[[(2R)-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4Cc4ccc(C5(C(F)(F)F)CC5)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C30H32F3N3O4/c31-30(32,33)29(12-13-29)21-6-4-19(5-7-21)16-35-14-2-1-3-22(35)18-40-23-8-9-24-20(15-23)17-36(28(24)39)25-10-11-26(37)34-27(25)38/h4-9,15,22,25H,1-3,10-14,16-18H2,(H,34,37,38)/t22-,25?/m1/s1
InChIKeyPLLYHHNSMIGLQK-UFUCKMQHSA-N
XLogP4.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 54.47
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 3-[3-oxo-6-[[(2R)-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[[(2R)-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156501029) is 3-[3-oxo-6-[[(2R)-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[[(2R)-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[[(2R)-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC[C@H]4CCCCN4Cc4ccc(C5(C(F)(F)F)CC5)cc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[[(2R)-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PLLYHHNSMIGLQK-UFUCKMQHSA-N. The full InChI is InChI=1S/C30H32F3N3O4/c31-30(32,33)29(12-13-29)21-6-4-19(5-7-21)16-35-14-2-1-3-22(35)18-40-23-8-9-24-20(15-23)17-36(28(24)39)25-10-11-26(37)34-27(25)38/h4-9,15,22,25H,1-3,10-14,16-18H2,(H,34,37,38)/t22-,25?/m1/s1.
What are the key properties of 3-[3-oxo-6-[[(2R)-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[[(2R)-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 555.60 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[[(2R)-1-[[4-[1-(trifluoromethyl)cyclopropyl]phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156501029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).