(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide

C22H17F4N3O4 — CID 129273430

IUPAC(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESO=C(NCc1cncc2ccccc12)N1C(=O)O[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H]1CO
InChIInChI=1S/C22H17F4N3O4/c23-16-6-13(5-15(7-16)22(24,25)26)19-18(11-30)29(21(32)33-19)20(31)28-10-14-9-27-8-12-3-1-2-4-17(12)14/h1-9,18-19,30H,10-11H2,(H,28,31)/t18-,19+/m0/s1
InChIKeyNFIKYSJJYBNINM-RBUKOAKNSA-N
MW463.39 g/mol
LogP4.16
Rot. Bonds4

About (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide

(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 129273430) has the molecular formula C22H17F4N3O4 and a molecular weight of 463.39 g/mol. Its IUPAC name is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID129273430
Molecular FormulaC22H17F4N3O4
Molecular Weight463.39 g/mol
Exact Mass463.12
IUPAC Name(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESO=C(NCc1cncc2ccccc12)N1C(=O)O[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H]1CO
InChIInChI=1S/C22H17F4N3O4/c23-16-6-13(5-15(7-16)22(24,25)26)19-18(11-30)29(21(32)33-19)20(31)28-10-14-9-27-8-12-3-1-2-4-17(12)14/h1-9,18-19,30H,10-11H2,(H,28,31)/t18-,19+/m0/s1
InChIKeyNFIKYSJJYBNINM-RBUKOAKNSA-N
XLogP4.16
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (CID 129273430) is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide is O=C(NCc1cncc2ccccc12)N1C(=O)O[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H]1CO.
What is the InChIKey of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is NFIKYSJJYBNINM-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H17F4N3O4/c23-16-6-13(5-15(7-16)22(24,25)26)19-18(11-30)29(21(32)33-19)20(31)28-10-14-9-27-8-12-3-1-2-4-17(12)14/h1-9,18-19,30H,10-11H2,(H,28,31)/t18-,19+/m0/s1.
What are the key properties of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 463.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129273430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).