1-fluoro-3-[5-fluoro-3-oxo-7-[2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C24H18F5N5O4 — CID 166794890

IUPAC1-fluoro-3-[5-fluoro-3-oxo-7-[2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CCc4cn(-c5ccc(OC(F)(F)F)cc5)nn4)cc(F)cc3C2=O)C(=O)N1F
InChIInChI=1S/C24H18F5N5O4/c25-14-9-13(19-12-32(22(36)18(19)10-14)20-7-8-21(35)34(29)23(20)37)1-2-15-11-33(31-30-15)16-3-5-17(6-4-16)38-24(26,27)28/h3-6,9-11,20H,1-2,7-8,12H2
InChIKeyWVJIMMOJPPWUHR-UHFFFAOYSA-N
MW535.43 g/mol
LogP3.45
Rot. Bonds6

About 1-fluoro-3-[5-fluoro-3-oxo-7-[2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethyl]-1H-isoindol-2-yl]piperidine-2,6-dione

1-fluoro-3-[5-fluoro-3-oxo-7-[2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166794890) has the molecular formula C24H18F5N5O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is 1-fluoro-3-[5-fluoro-3-oxo-7-[2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-fluoro-3-[5-fluoro-3-oxo-7-[2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166794890
Molecular FormulaC24H18F5N5O4
Molecular Weight535.43 g/mol
Exact Mass535.13
IUPAC Name1-fluoro-3-[5-fluoro-3-oxo-7-[2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CCc4cn(-c5ccc(OC(F)(F)F)cc5)nn4)cc(F)cc3C2=O)C(=O)N1F
InChIInChI=1S/C24H18F5N5O4/c25-14-9-13(19-12-32(22(36)18(19)10-14)20-7-8-21(35)34(29)23(20)37)1-2-15-11-33(31-30-15)16-3-5-17(6-4-16)38-24(26,27)28/h3-6,9-11,20H,1-2,7-8,12H2
InChIKeyWVJIMMOJPPWUHR-UHFFFAOYSA-N
XLogP3.45
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 44454689
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CID 89433498
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CID 146635943
CID 146635943
CID 146635975
CID 146635975
CID 146666392
CID 146666392
CID 146666424
CID 146666424
CID 146666435
CID 146666435
CID 146666808
CID 146666808
CID 146666950
CID 146666950
CID 156069276
CID 156069276
CID 156069338
CID 156069338
CID 156069342
CID 156069342

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[5-fluoro-3-oxo-7-[2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 1-fluoro-3-[5-fluoro-3-oxo-7-[2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166794890) is 1-fluoro-3-[5-fluoro-3-oxo-7-[2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 1-fluoro-3-[5-fluoro-3-oxo-7-[2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 1-fluoro-3-[5-fluoro-3-oxo-7-[2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CCc4cn(-c5ccc(OC(F)(F)F)cc5)nn4)cc(F)cc3C2=O)C(=O)N1F.
What is the InChIKey of 1-fluoro-3-[5-fluoro-3-oxo-7-[2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WVJIMMOJPPWUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N5O4/c25-14-9-13(19-12-32(22(36)18(19)10-14)20-7-8-21(35)34(29)23(20)37)1-2-15-11-33(31-30-15)16-3-5-17(6-4-16)38-24(26,27)28/h3-6,9-11,20H,1-2,7-8,12H2.
What are the key properties of 1-fluoro-3-[5-fluoro-3-oxo-7-[2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
1-fluoro-3-[5-fluoro-3-oxo-7-[2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 535.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[5-fluoro-3-oxo-7-[2-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166794890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).