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

C23H20F3N3O5 — CID 129273429

IUPAC(4S,5R)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[3-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCOc1cc([C@H]2OC(=O)N(C(=O)NCc3cncc4ccccc34)[C@H]2CO)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N3O5/c1-33-17-7-14(6-16(8-17)23(24,25)26)20-19(12-30)29(22(32)34-20)21(31)28-11-15-10-27-9-13-4-2-3-5-18(13)15/h2-10,19-20,30H,11-12H2,1H3,(H,28,31)/t19-,20+/m0/s1
InChIKeyJSSOWHNEXNWQEP-VQTJNVASSA-N
MW475.42 g/mol
LogP4.03
Rot. Bonds5

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

(4S,5R)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[3-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 129273429) has the molecular formula C23H20F3N3O5 and a molecular weight of 475.42 g/mol. Its IUPAC name is (4S,5R)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[3-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[3-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID129273429
Molecular FormulaC23H20F3N3O5
Molecular Weight475.42 g/mol
Exact Mass475.14
IUPAC Name(4S,5R)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[3-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCOc1cc([C@H]2OC(=O)N(C(=O)NCc3cncc4ccccc34)[C@H]2CO)cc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N3O5/c1-33-17-7-14(6-16(8-17)23(24,25)26)20-19(12-30)29(22(32)34-20)21(31)28-11-15-10-27-9-13-4-2-3-5-18(13)15/h2-10,19-20,30H,11-12H2,1H3,(H,28,31)/t19-,20+/m0/s1
InChIKeyJSSOWHNEXNWQEP-VQTJNVASSA-N
XLogP4.03
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[3-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[3-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidine-3-carboxamide (CID 129273429) is (4S,5R)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[3-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5R)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[3-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[3-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidine-3-carboxamide is COc1cc([C@H]2OC(=O)N(C(=O)NCc3cncc4ccccc34)[C@H]2CO)cc(C(F)(F)F)c1.
What is the InChIKey of (4S,5R)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[3-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is JSSOWHNEXNWQEP-VQTJNVASSA-N. The full InChI is InChI=1S/C23H20F3N3O5/c1-33-17-7-14(6-16(8-17)23(24,25)26)20-19(12-30)29(22(32)34-20)21(31)28-11-15-10-27-9-13-4-2-3-5-18(13)15/h2-10,19-20,30H,11-12H2,1H3,(H,28,31)/t19-,20+/m0/s1.
What are the key properties of (4S,5R)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[3-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidine-3-carboxamide?
(4S,5R)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[3-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 475.42 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(hydroxymethyl)-N-(isoquinolin-4-ylmethyl)-5-[3-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129273429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).