[(4R)-4-(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid

C23H19F3N4O3 — CID 67524016

IUPAC[(4R)-4-(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
SMILESCC(C[C@H](c1ccc(C(F)(F)F)cc1)c1nc(-c2ccc3cnccc3c2)no1)NC(=O)O
InChIInChI=1S/C23H19F3N4O3/c1-13(28-22(31)32)10-19(14-4-6-18(7-5-14)23(24,25)26)21-29-20(30-33-21)16-2-3-17-12-27-9-8-15(17)11-16/h2-9,11-13,19,28H,10H2,1H3,(H,31,32)/t13?,19-/m1/s1
InChIKeyFKIYBIZUTGOUHH-GAGCMDECSA-N
MW456.42 g/mol
LogP5.48
Rot. Bonds6

About [(4R)-4-(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid

[(4R)-4-(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid (PubChem CID 67524016) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is [(4R)-4-(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4R)-4-(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
PubChem CID67524016
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name[(4R)-4-(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
SMILESCC(C[C@H](c1ccc(C(F)(F)F)cc1)c1nc(-c2ccc3cnccc3c2)no1)NC(=O)O
InChIInChI=1S/C23H19F3N4O3/c1-13(28-22(31)32)10-19(14-4-6-18(7-5-14)23(24,25)26)21-29-20(30-33-21)16-2-3-17-12-27-9-8-15(17)11-16/h2-9,11-13,19,28H,10H2,1H3,(H,31,32)/t13?,19-/m1/s1
InChIKeyFKIYBIZUTGOUHH-GAGCMDECSA-N
XLogP5.48
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The IUPAC name of [(4R)-4-(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid (CID 67524016) is [(4R)-4-(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid.
What is the SMILES notation for [(4R)-4-(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The canonical SMILES for [(4R)-4-(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid is CC(C[C@H](c1ccc(C(F)(F)F)cc1)c1nc(-c2ccc3cnccc3c2)no1)NC(=O)O.
What is the InChIKey of [(4R)-4-(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The InChIKey is FKIYBIZUTGOUHH-GAGCMDECSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c1-13(28-22(31)32)10-19(14-4-6-18(7-5-14)23(24,25)26)21-29-20(30-33-21)16-2-3-17-12-27-9-8-15(17)11-16/h2-9,11-13,19,28H,10H2,1H3,(H,31,32)/t13?,19-/m1/s1.
What are the key properties of [(4R)-4-(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
[(4R)-4-(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid has a molecular weight of 456.42 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(3-isoquinolin-6-yl-1,2,4-oxadiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 67524016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).