3-[3-oxo-6-[(3S)-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

C28H25F3N4O4 — CID 170707805

IUPAC3-[3-oxo-6-[(3S)-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCN(Cc5ccc6ncc(C(F)(F)F)cc6c5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H25F3N4O4/c29-28(30,31)19-10-17-9-16(1-4-23(17)32-12-19)13-34-8-7-21(15-34)39-20-2-3-22-18(11-20)14-35(27(22)38)24-5-6-25(36)33-26(24)37/h1-4,9-12,21,24H,5-8,13-15H2,(H,33,36,37)/t21-,24?/m0/s1
InChIKeyHKPIDWAGDRQTBK-XEGCMXMBSA-N
MW538.53 g/mol
LogP3.67
Rot. Bonds5

About 3-[3-oxo-6-[(3S)-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[(3S)-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170707805) has the molecular formula C28H25F3N4O4 and a molecular weight of 538.53 g/mol. Its IUPAC name is 3-[3-oxo-6-[(3S)-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[(3S)-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170707805
Molecular FormulaC28H25F3N4O4
Molecular Weight538.53 g/mol
Exact Mass538.18
IUPAC Name3-[3-oxo-6-[(3S)-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCN(Cc5ccc6ncc(C(F)(F)F)cc6c5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H25F3N4O4/c29-28(30,31)19-10-17-9-16(1-4-23(17)32-12-19)13-34-8-7-21(15-34)39-20-2-3-22-18(11-20)14-35(27(22)38)24-5-6-25(36)33-26(24)37/h1-4,9-12,21,24H,5-8,13-15H2,(H,33,36,37)/t21-,24?/m0/s1
InChIKeyHKPIDWAGDRQTBK-XEGCMXMBSA-N
XLogP3.67
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3S)-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[(3S)-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170707805) is 3-[3-oxo-6-[(3S)-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[(3S)-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[(3S)-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCN(Cc5ccc6ncc(C(F)(F)F)cc6c5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[(3S)-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HKPIDWAGDRQTBK-XEGCMXMBSA-N. The full InChI is InChI=1S/C28H25F3N4O4/c29-28(30,31)19-10-17-9-16(1-4-23(17)32-12-19)13-34-8-7-21(15-34)39-20-2-3-22-18(11-20)14-35(27(22)38)24-5-6-25(36)33-26(24)37/h1-4,9-12,21,24H,5-8,13-15H2,(H,33,36,37)/t21-,24?/m0/s1.
What are the key properties of 3-[3-oxo-6-[(3S)-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[(3S)-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 538.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[(3S)-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170707805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).