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

C23H17F6N3O4 — CID 129249039

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESO=C(NCc1cncc2ccccc12)N1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1CO
InChIInChI=1S/C23H17F6N3O4/c24-22(25,26)15-5-13(6-16(7-15)23(27,28)29)19-18(11-33)32(21(35)36-19)20(34)31-10-14-9-30-8-12-3-1-2-4-17(12)14/h1-9,18-19,33H,10-11H2,(H,31,34)/t18-,19+/m0/s1
InChIKeyDBUPSEBXHCJWFN-RBUKOAKNSA-N
MW513.39 g/mol
LogP5.04
Rot. Bonds4

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 129249039) has the molecular formula C23H17F6N3O4 and a molecular weight of 513.39 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID129249039
Molecular FormulaC23H17F6N3O4
Molecular Weight513.39 g/mol
Exact Mass513.11
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESO=C(NCc1cncc2ccccc12)N1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1CO
InChIInChI=1S/C23H17F6N3O4/c24-22(25,26)15-5-13(6-16(7-15)23(27,28)29)19-18(11-33)32(21(35)36-19)20(34)31-10-14-9-30-8-12-3-1-2-4-17(12)14/h1-9,18-19,33H,10-11H2,(H,31,34)/t18-,19+/m0/s1
InChIKeyDBUPSEBXHCJWFN-RBUKOAKNSA-N
XLogP5.04
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.39
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (CID 129249039) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-5-[3,5-bis(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(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1CO.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is DBUPSEBXHCJWFN-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H17F6N3O4/c24-22(25,26)15-5-13(6-16(7-15)23(27,28)29)19-18(11-33)32(21(35)36-19)20(34)31-10-14-9-30-8-12-3-1-2-4-17(12)14/h1-9,18-19,33H,10-11H2,(H,31,34)/t18-,19+/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 513.39 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129249039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).