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

C22H18F3N3O3 — CID 118797941

IUPAC(4S,5R)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cccc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cncc2ccccc12
InChIInChI=1S/C22H18F3N3O3/c1-13-19(14-6-4-7-17(9-14)22(23,24)25)31-21(30)28(13)20(29)27-12-16-11-26-10-15-5-2-3-8-18(15)16/h2-11,13,19H,12H2,1H3,(H,27,29)/t13-,19-/m0/s1
InChIKeyHDCFKIPEUIIJHB-DJJJIMSYSA-N
MW429.40 g/mol
LogP5.05
Rot. Bonds3

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

(4S,5R)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carboxamide (PubChem CID 118797941) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is (4S,5R)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carboxamide
PubChem CID118797941
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name(4S,5R)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cccc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cncc2ccccc12
InChIInChI=1S/C22H18F3N3O3/c1-13-19(14-6-4-7-17(9-14)22(23,24)25)31-21(30)28(13)20(29)27-12-16-11-26-10-15-5-2-3-8-18(15)16/h2-11,13,19H,12H2,1H3,(H,27,29)/t13-,19-/m0/s1
InChIKeyHDCFKIPEUIIJHB-DJJJIMSYSA-N
XLogP5.05
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carboxamide (CID 118797941) is (4S,5R)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5R)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carboxamide is C[C@H]1[C@@H](c2cccc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cncc2ccccc12.
What is the InChIKey of (4S,5R)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carboxamide?
The InChIKey is HDCFKIPEUIIJHB-DJJJIMSYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c1-13-19(14-6-4-7-17(9-14)22(23,24)25)31-21(30)28(13)20(29)27-12-16-11-26-10-15-5-2-3-8-18(15)16/h2-11,13,19H,12H2,1H3,(H,27,29)/t13-,19-/m0/s1.
What are the key properties of (4S,5R)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carboxamide?
(4S,5R)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carboxamide has a molecular weight of 429.40 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 118797941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).