2-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

C24H22F4N2O3 — CID 66649057

IUPAC2-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESC[C@H](CO)n1ccc2c(C(C(N)=O)c3ccc(C(F)(F)F)c(F)c3)c(C3CC3)ccc2c1=O
InChIInChI=1S/C24H22F4N2O3/c1-12(11-31)30-9-8-16-17(23(30)33)6-5-15(13-2-3-13)21(16)20(22(29)32)14-4-7-18(19(25)10-14)24(26,27)28/h4-10,12-13,20,31H,2-3,11H2,1H3,(H2,29,32)/t12-,20?/m1/s1
InChIKeyGFBGBMULTBSLIB-ZRIYNBNISA-N
MW462.44 g/mol
LogP4.21
Rot. Bonds6

About 2-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

2-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 66649057) has the molecular formula C24H22F4N2O3 and a molecular weight of 462.44 g/mol. Its IUPAC name is 2-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID66649057
Molecular FormulaC24H22F4N2O3
Molecular Weight462.44 g/mol
Exact Mass462.16
IUPAC Name2-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESC[C@H](CO)n1ccc2c(C(C(N)=O)c3ccc(C(F)(F)F)c(F)c3)c(C3CC3)ccc2c1=O
InChIInChI=1S/C24H22F4N2O3/c1-12(11-31)30-9-8-16-17(23(30)33)6-5-15(13-2-3-13)21(16)20(22(29)32)14-4-7-18(19(25)10-14)24(26,27)28/h4-10,12-13,20,31H,2-3,11H2,1H3,(H2,29,32)/t12-,20?/m1/s1
InChIKeyGFBGBMULTBSLIB-ZRIYNBNISA-N
XLogP4.21
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 66649057) is 2-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is C[C@H](CO)n1ccc2c(C(C(N)=O)c3ccc(C(F)(F)F)c(F)c3)c(C3CC3)ccc2c1=O.
What is the InChIKey of 2-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GFBGBMULTBSLIB-ZRIYNBNISA-N. The full InChI is InChI=1S/C24H22F4N2O3/c1-12(11-31)30-9-8-16-17(23(30)33)6-5-15(13-2-3-13)21(16)20(22(29)32)14-4-7-18(19(25)10-14)24(26,27)28/h4-10,12-13,20,31H,2-3,11H2,1H3,(H2,29,32)/t12-,20?/m1/s1.
What are the key properties of 2-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
2-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 462.44 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 66649057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).