(2R)-4-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-amine

C23H20F3N3O — CID 46880294

IUPAC(2R)-4-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-amine
SMILESN[C@H](CCc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20F3N3O/c24-23(25,26)19-5-1-15(2-6-19)11-20(27)7-8-21-13-22(29-30-21)17-3-4-18-14-28-10-9-16(18)12-17/h1-6,9-10,12-14,20H,7-8,11,27H2/t20-/m1/s1
InChIKeyHZEDOBNROFBZAQ-HXUWFJFHSA-N
MW411.43 g/mol
LogP5.41
Rot. Bonds6

About (2R)-4-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-amine

(2R)-4-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-amine (PubChem CID 46880294) has the molecular formula C23H20F3N3O and a molecular weight of 411.43 g/mol. Its IUPAC name is (2R)-4-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-4-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-amine
PubChem CID46880294
Molecular FormulaC23H20F3N3O
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name(2R)-4-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-amine
SMILESN[C@H](CCc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20F3N3O/c24-23(25,26)19-5-1-15(2-6-19)11-20(27)7-8-21-13-22(29-30-21)17-3-4-18-14-28-10-9-16(18)12-17/h1-6,9-10,12-14,20H,7-8,11,27H2/t20-/m1/s1
InChIKeyHZEDOBNROFBZAQ-HXUWFJFHSA-N
XLogP5.41
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.43
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-amine?
The IUPAC name of (2R)-4-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-amine (CID 46880294) is (2R)-4-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-amine.
What is the SMILES notation for (2R)-4-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-amine?
The canonical SMILES for (2R)-4-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-amine is N[C@H](CCc1cc(-c2ccc3cnccc3c2)no1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-4-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-amine?
The InChIKey is HZEDOBNROFBZAQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20F3N3O/c24-23(25,26)19-5-1-15(2-6-19)11-20(27)7-8-21-13-22(29-30-21)17-3-4-18-14-28-10-9-16(18)12-17/h1-6,9-10,12-14,20H,7-8,11,27H2/t20-/m1/s1.
What are the key properties of (2R)-4-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-amine?
(2R)-4-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-amine has a molecular weight of 411.43 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-amine is sourced from PubChem (CID 46880294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).