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

C24H20F3N5O5 — CID 146666392

IUPAC(3S)-3-methyl-3-[3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@]1(N2Cc3c(OCc4cn(-c5ccc(OC(F)(F)F)cc5)nn4)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C24H20F3N5O5/c1-23(10-9-20(33)28-22(23)35)31-12-18-17(21(31)34)3-2-4-19(18)36-13-14-11-32(30-29-14)15-5-7-16(8-6-15)37-24(25,26)27/h2-8,11H,9-10,12-13H2,1H3,(H,28,33,35)/t23-/m0/s1
InChIKeyLMMWROVPXUJUIW-QHCPKHFHSA-N
MW515.45 g/mol
LogP2.90
Rot. Bonds6

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

(3S)-3-methyl-3-[3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146666392) has the molecular formula C24H20F3N5O5 and a molecular weight of 515.45 g/mol. Its IUPAC name is (3S)-3-methyl-3-[3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-methyl-3-[3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146666392
Molecular FormulaC24H20F3N5O5
Molecular Weight515.45 g/mol
Exact Mass515.14
IUPAC Name(3S)-3-methyl-3-[3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@]1(N2Cc3c(OCc4cn(-c5ccc(OC(F)(F)F)cc5)nn4)cccc3C2=O)CCC(=O)NC1=O
InChIInChI=1S/C24H20F3N5O5/c1-23(10-9-20(33)28-22(23)35)31-12-18-17(21(31)34)3-2-4-19(18)36-13-14-11-32(30-29-14)15-5-7-16(8-6-15)37-24(25,26)27/h2-8,11H,9-10,12-13H2,1H3,(H,28,33,35)/t23-/m0/s1
InChIKeyLMMWROVPXUJUIW-QHCPKHFHSA-N
XLogP2.90
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-methyl-3-[3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146666392) is (3S)-3-methyl-3-[3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-methyl-3-[3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-methyl-3-[3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@]1(N2Cc3c(OCc4cn(-c5ccc(OC(F)(F)F)cc5)nn4)cccc3C2=O)CCC(=O)NC1=O.
What is the InChIKey of (3S)-3-methyl-3-[3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LMMWROVPXUJUIW-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H20F3N5O5/c1-23(10-9-20(33)28-22(23)35)31-12-18-17(21(31)34)3-2-4-19(18)36-13-14-11-32(30-29-14)15-5-7-16(8-6-15)37-24(25,26)27/h2-8,11H,9-10,12-13H2,1H3,(H,28,33,35)/t23-/m0/s1.
What are the key properties of (3S)-3-methyl-3-[3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-methyl-3-[3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 515.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3-[3-oxo-7-[[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146666392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).