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

C23H19F4N3O4 — CID 129249003

IUPAC(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-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]1CCO
InChIInChI=1S/C23H19F4N3O4/c24-17-8-14(7-16(9-17)23(25,26)27)20-19(5-6-31)30(22(33)34-20)21(32)29-12-15-11-28-10-13-3-1-2-4-18(13)15/h1-4,7-11,19-20,31H,5-6,12H2,(H,29,32)/t19-,20+/m0/s1
InChIKeySQVXXPRZXGOHJR-VQTJNVASSA-N
MW477.41 g/mol
LogP4.55
Rot. Bonds5

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

(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 129249003) has the molecular formula C23H19F4N3O4 and a molecular weight of 477.41 g/mol. Its IUPAC name is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID129249003
Molecular FormulaC23H19F4N3O4
Molecular Weight477.41 g/mol
Exact Mass477.13
IUPAC Name(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-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]1CCO
InChIInChI=1S/C23H19F4N3O4/c24-17-8-14(7-16(9-17)23(25,26)27)20-19(5-6-31)30(22(33)34-20)21(32)29-12-15-11-28-10-13-3-1-2-4-18(13)15/h1-4,7-11,19-20,31H,5-6,12H2,(H,29,32)/t19-,20+/m0/s1
InChIKeySQVXXPRZXGOHJR-VQTJNVASSA-N
XLogP4.55
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 54.55
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-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (CID 129249003) is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-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-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-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]1CCO.
What is the InChIKey of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is SQVXXPRZXGOHJR-VQTJNVASSA-N. The full InChI is InChI=1S/C23H19F4N3O4/c24-17-8-14(7-16(9-17)23(25,26)27)20-19(5-6-31)30(22(33)34-20)21(32)29-12-15-11-28-10-13-3-1-2-4-18(13)15/h1-4,7-11,19-20,31H,5-6,12H2,(H,29,32)/t19-,20+/m0/s1.
What are the key properties of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 477.41 g/mol, XLogP of 4.55, 5 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-(2-hydroxyethyl)-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129249003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).