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

C24H23F3N4O3 — CID 129273465

IUPAC(4S,5R)-5-[3-(dimethylamino)-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(N(C)C)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cncc2ccccc12
InChIInChI=1S/C24H23F3N4O3/c1-14-21(16-8-18(24(25,26)27)10-19(9-16)30(2)3)34-23(33)31(14)22(32)29-13-17-12-28-11-15-6-4-5-7-20(15)17/h4-12,14,21H,13H2,1-3H3,(H,29,32)/t14-,21-/m0/s1
InChIKeyFVDCDRLNMMMULX-QKKBWIMNSA-N
MW472.47 g/mol
LogP5.11
Rot. Bonds4

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

(4S,5R)-5-[3-(dimethylamino)-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 129273465) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is (4S,5R)-5-[3-(dimethylamino)-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-5-[3-(dimethylamino)-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID129273465
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name(4S,5R)-5-[3-(dimethylamino)-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(N(C)C)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cncc2ccccc12
InChIInChI=1S/C24H23F3N4O3/c1-14-21(16-8-18(24(25,26)27)10-19(9-16)30(2)3)34-23(33)31(14)22(32)29-13-17-12-28-11-15-6-4-5-7-20(15)17/h4-12,14,21H,13H2,1-3H3,(H,29,32)/t14-,21-/m0/s1
InChIKeyFVDCDRLNMMMULX-QKKBWIMNSA-N
XLogP5.11
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3-(dimethylamino)-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-5-[3-(dimethylamino)-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide (CID 129273465) is (4S,5R)-5-[3-(dimethylamino)-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5R)-5-[3-(dimethylamino)-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-5-[3-(dimethylamino)-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide is C[C@H]1[C@@H](c2cc(N(C)C)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cncc2ccccc12.
What is the InChIKey of (4S,5R)-5-[3-(dimethylamino)-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is FVDCDRLNMMMULX-QKKBWIMNSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-14-21(16-8-18(24(25,26)27)10-19(9-16)30(2)3)34-23(33)31(14)22(32)29-13-17-12-28-11-15-6-4-5-7-20(15)17/h4-12,14,21H,13H2,1-3H3,(H,29,32)/t14-,21-/m0/s1.
What are the key properties of (4S,5R)-5-[3-(dimethylamino)-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
(4S,5R)-5-[3-(dimethylamino)-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 472.47 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3-(dimethylamino)-5-(trifluoromethyl)phenyl]-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129273465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).