1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]-4-[2-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile

C30H31F3N4O5 — CID 146479975

IUPAC1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]-4-[2-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile
SMILESC[C@]1(N2Cc3c(OCCCN4CCC(C#N)(c5ccccc5OC(F)(F)F)CC4)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C30H31F3N4O5/c1-28(11-10-25(38)35-27(28)40)37-18-21-20(26(37)39)6-4-9-23(21)41-17-5-14-36-15-12-29(19-34,13-16-36)22-7-2-3-8-24(22)42-30(31,32)33/h2-4,6-9H,5,10-18H2,1H3,(H,35,38,40)/t28-/m0/s1
InChIKeyXXUMXCDADGXNJB-NDEPHWFRSA-N
MW584.60 g/mol
LogP4.06
Rot. Bonds8

About 1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]-4-[2-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile

1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]-4-[2-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile (PubChem CID 146479975) has the molecular formula C30H31F3N4O5 and a molecular weight of 584.60 g/mol. Its IUPAC name is 1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]-4-[2-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]-4-[2-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile
PubChem CID146479975
Molecular FormulaC30H31F3N4O5
Molecular Weight584.60 g/mol
Exact Mass584.22
IUPAC Name1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]-4-[2-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile
SMILESC[C@]1(N2Cc3c(OCCCN4CCC(C#N)(c5ccccc5OC(F)(F)F)CC4)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C30H31F3N4O5/c1-28(11-10-25(38)35-27(28)40)37-18-21-20(26(37)39)6-4-9-23(21)41-17-5-14-36-15-12-29(19-34,13-16-36)22-7-2-3-8-24(22)42-30(31,32)33/h2-4,6-9H,5,10-18H2,1H3,(H,35,38,40)/t28-/m0/s1
InChIKeyXXUMXCDADGXNJB-NDEPHWFRSA-N
XLogP4.06
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.60
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]-4-[2-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]-4-[2-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile (CID 146479975) is 1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]-4-[2-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]-4-[2-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]-4-[2-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile is C[C@]1(N2Cc3c(OCCCN4CCC(C#N)(c5ccccc5OC(F)(F)F)CC4)cccc3C2=O)CCC(=O)NC1=O.
What is the InChIKey of 1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]-4-[2-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile?
The InChIKey is XXUMXCDADGXNJB-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31F3N4O5/c1-28(11-10-25(38)35-27(28)40)37-18-21-20(26(37)39)6-4-9-23(21)41-17-5-14-36-15-12-29(19-34,13-16-36)22-7-2-3-8-24(22)42-30(31,32)33/h2-4,6-9H,5,10-18H2,1H3,(H,35,38,40)/t28-/m0/s1.
What are the key properties of 1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]-4-[2-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile?
1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]-4-[2-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile has a molecular weight of 584.60 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[(3S)-3-methyl-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propyl]-4-[2-(trifluoromethoxy)phenyl]piperidine-4-carbonitrile is sourced from PubChem (CID 146479975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).