(4S,5R)-3-(3-isoquinolin-5-ylpropanoyl)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C24H21F3N2O3 — CID 129273659

IUPAC(4S,5R)-3-(3-isoquinolin-5-ylpropanoyl)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H]2OC(=O)N(C(=O)CCc3cccc4cnccc34)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N2O3/c1-14-10-18(12-19(11-14)24(25,26)27)22-15(2)29(23(31)32-22)21(30)7-6-16-4-3-5-17-13-28-9-8-20(16)17/h3-5,8-13,15,22H,6-7H2,1-2H3/t15-,22-/m0/s1
InChIKeyRBPJOOSKUDBJFQ-NYHFZMIOSA-N
MW442.44 g/mol
LogP5.60
Rot. Bonds4

About (4S,5R)-3-(3-isoquinolin-5-ylpropanoyl)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5R)-3-(3-isoquinolin-5-ylpropanoyl)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 129273659) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is (4S,5R)-3-(3-isoquinolin-5-ylpropanoyl)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-(3-isoquinolin-5-ylpropanoyl)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID129273659
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name(4S,5R)-3-(3-isoquinolin-5-ylpropanoyl)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H]2OC(=O)N(C(=O)CCc3cccc4cnccc34)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N2O3/c1-14-10-18(12-19(11-14)24(25,26)27)22-15(2)29(23(31)32-22)21(30)7-6-16-4-3-5-17-13-28-9-8-20(16)17/h3-5,8-13,15,22H,6-7H2,1-2H3/t15-,22-/m0/s1
InChIKeyRBPJOOSKUDBJFQ-NYHFZMIOSA-N
XLogP5.60
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(3-isoquinolin-5-ylpropanoyl)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-(3-isoquinolin-5-ylpropanoyl)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 129273659) is (4S,5R)-3-(3-isoquinolin-5-ylpropanoyl)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-(3-isoquinolin-5-ylpropanoyl)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-(3-isoquinolin-5-ylpropanoyl)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is Cc1cc([C@H]2OC(=O)N(C(=O)CCc3cccc4cnccc34)[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of (4S,5R)-3-(3-isoquinolin-5-ylpropanoyl)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is RBPJOOSKUDBJFQ-NYHFZMIOSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c1-14-10-18(12-19(11-14)24(25,26)27)22-15(2)29(23(31)32-22)21(30)7-6-16-4-3-5-17-13-28-9-8-20(16)17/h3-5,8-13,15,22H,6-7H2,1-2H3/t15-,22-/m0/s1.
What are the key properties of (4S,5R)-3-(3-isoquinolin-5-ylpropanoyl)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-3-(3-isoquinolin-5-ylpropanoyl)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 442.44 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(3-isoquinolin-5-ylpropanoyl)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 129273659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).