(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide

C29H31F6N3O4Si — CID 154623631

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cncc2ccccc12
InChIInChI=1S/C29H31F6N3O4Si/c1-27(2,3)43(4,5)41-16-23-24(18-10-20(28(30,31)32)12-21(11-18)29(33,34)35)42-26(40)38(23)25(39)37-15-19-14-36-13-17-8-6-7-9-22(17)19/h6-14,23-24H,15-16H2,1-5H3,(H,37,39)/t23-,24+/m0/s1
InChIKeyQGOLNGIUMLZOPU-BJKOFHAPSA-N
MW627.66 g/mol
LogP8.07
Rot. Bonds6

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 154623631) has the molecular formula C29H31F6N3O4Si and a molecular weight of 627.66 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID154623631
Molecular FormulaC29H31F6N3O4Si
Molecular Weight627.66 g/mol
Exact Mass627.20
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cncc2ccccc12
InChIInChI=1S/C29H31F6N3O4Si/c1-27(2,3)43(4,5)41-16-23-24(18-10-20(28(30,31)32)12-21(11-18)29(33,34)35)42-26(40)38(23)25(39)37-15-19-14-36-13-17-8-6-7-9-22(17)19/h6-14,23-24H,15-16H2,1-5H3,(H,37,39)/t23-,24+/m0/s1
InChIKeyQGOLNGIUMLZOPU-BJKOFHAPSA-N
XLogP8.07
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.66
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide (CID 154623631) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-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-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide is CC(C)(C)[Si](C)(C)OC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cncc2ccccc12.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is QGOLNGIUMLZOPU-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H31F6N3O4Si/c1-27(2,3)43(4,5)41-16-23-24(18-10-20(28(30,31)32)12-21(11-18)29(33,34)35)42-26(40)38(23)25(39)37-15-19-14-36-13-17-8-6-7-9-22(17)19/h6-14,23-24H,15-16H2,1-5H3,(H,37,39)/t23-,24+/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 627.66 g/mol, XLogP of 8.07, 6 rotatable bonds, 1 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-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-(isoquinolin-4-ylmethyl)-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 154623631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).