5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

C25H24F3N3O4 — CID 68682485

IUPAC5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESO=C1OC(CN2CCCC(O)C2)CN1c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C25H24F3N3O4/c26-25(27,28)21-6-2-1-5-19(21)22-10-15-7-8-16(11-20(15)23(33)29-22)31-14-18(35-24(31)34)13-30-9-3-4-17(32)12-30/h1-2,5-8,10-11,17-18,32H,3-4,9,12-14H2,(H,29,33)
InChIKeyIFTDPIHPEAWCOQ-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.00
Rot. Bonds4

About 5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (PubChem CID 68682485) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is 5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
PubChem CID68682485
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Name5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESO=C1OC(CN2CCCC(O)C2)CN1c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C25H24F3N3O4/c26-25(27,28)21-6-2-1-5-19(21)22-10-15-7-8-16(11-20(15)23(33)29-22)31-14-18(35-24(31)34)13-30-9-3-4-17(32)12-30/h1-2,5-8,10-11,17-18,32H,3-4,9,12-14H2,(H,29,33)
InChIKeyIFTDPIHPEAWCOQ-UHFFFAOYSA-N
XLogP4.00
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (CID 68682485) is 5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is O=C1OC(CN2CCCC(O)C2)CN1c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1.
What is the InChIKey of 5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The InChIKey is IFTDPIHPEAWCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c26-25(27,28)21-6-2-1-5-19(21)22-10-15-7-8-16(11-20(15)23(33)29-22)31-14-18(35-24(31)34)13-30-9-3-4-17(32)12-30/h1-2,5-8,10-11,17-18,32H,3-4,9,12-14H2,(H,29,33).
What are the key properties of 5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one has a molecular weight of 487.48 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 68682485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).