3-[(1R)-6-[6-amino-4-(trifluoromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H16F4N4O3 — CID 165386828

IUPAC3-[(1R)-6-[6-amino-4-(trifluoromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1c2c(ccc(-c3cc(C(F)(F)F)cc(N)n3)c2F)C(=O)N1C1CCC(=O)NC1=O
InChIInChI=1S/C20H16F4N4O3/c1-8-16-11(19(31)28(8)13-4-5-15(29)27-18(13)30)3-2-10(17(16)21)12-6-9(20(22,23)24)7-14(25)26-12/h2-3,6-8,13H,4-5H2,1H3,(H2,25,26)(H,27,29,30)/t8-,13?/m1/s1
InChIKeyCMPFLEIYUYOSFD-UOGPZTOASA-N
MW436.37 g/mol
LogP2.81
Rot. Bonds2

About 3-[(1R)-6-[6-amino-4-(trifluoromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[(1R)-6-[6-amino-4-(trifluoromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165386828) has the molecular formula C20H16F4N4O3 and a molecular weight of 436.37 g/mol. Its IUPAC name is 3-[(1R)-6-[6-amino-4-(trifluoromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(1R)-6-[6-amino-4-(trifluoromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID165386828
Molecular FormulaC20H16F4N4O3
Molecular Weight436.37 g/mol
Exact Mass436.12
IUPAC Name3-[(1R)-6-[6-amino-4-(trifluoromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1c2c(ccc(-c3cc(C(F)(F)F)cc(N)n3)c2F)C(=O)N1C1CCC(=O)NC1=O
InChIInChI=1S/C20H16F4N4O3/c1-8-16-11(19(31)28(8)13-4-5-15(29)27-18(13)30)3-2-10(17(16)21)12-6-9(20(22,23)24)7-14(25)26-12/h2-3,6-8,13H,4-5H2,1H3,(H2,25,26)(H,27,29,30)/t8-,13?/m1/s1
InChIKeyCMPFLEIYUYOSFD-UOGPZTOASA-N
XLogP2.81
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
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-[(1R)-6-[6-amino-4-(trifluoromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(1R)-6-[6-amino-4-(trifluoromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165386828) is 3-[(1R)-6-[6-amino-4-(trifluoromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(1R)-6-[6-amino-4-(trifluoromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(1R)-6-[6-amino-4-(trifluoromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1c2c(ccc(-c3cc(C(F)(F)F)cc(N)n3)c2F)C(=O)N1C1CCC(=O)NC1=O.
What is the InChIKey of 3-[(1R)-6-[6-amino-4-(trifluoromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CMPFLEIYUYOSFD-UOGPZTOASA-N. The full InChI is InChI=1S/C20H16F4N4O3/c1-8-16-11(19(31)28(8)13-4-5-15(29)27-18(13)30)3-2-10(17(16)21)12-6-9(20(22,23)24)7-14(25)26-12/h2-3,6-8,13H,4-5H2,1H3,(H2,25,26)(H,27,29,30)/t8-,13?/m1/s1.
What are the key properties of 3-[(1R)-6-[6-amino-4-(trifluoromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[(1R)-6-[6-amino-4-(trifluoromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 436.37 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-6-[6-amino-4-(trifluoromethyl)-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165386828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).