N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

C22H21F3N2O3 — CID 58973973

IUPACN-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc2c(=O)n(C(C)CO)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O3/c1-13-3-8-18-17(9-10-27(21(18)30)14(2)12-28)20(13)26-19(29)11-15-4-6-16(7-5-15)22(23,24)25/h3-10,14,28H,11-12H2,1-2H3,(H,26,29)
InChIKeyAFSOBVSIITWGAF-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.06
Rot. Bonds5

About N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 58973973) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID58973973
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC NameN-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc2c(=O)n(C(C)CO)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O3/c1-13-3-8-18-17(9-10-27(21(18)30)14(2)12-28)20(13)26-19(29)11-15-4-6-16(7-5-15)22(23,24)25/h3-10,14,28H,11-12H2,1-2H3,(H,26,29)
InChIKeyAFSOBVSIITWGAF-UHFFFAOYSA-N
XLogP4.06
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(2R)-1-hydroxypropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 25013925
N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 25012144
N-[6-chloro-2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 90708841
N-[6-chloro-2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59845708
N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 69045634
N-[6-cyclopropyl-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 25013921
2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 59515855
2-(4-chloro-3-fluorophenyl)-N-[6-chloro-2-[(2R)-2-hydroxypropyl]-1-oxoisoquinolin-5-yl]acetamide
CID 69045263
2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate
CID 66648904
2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(6-methyl-1-oxo-2H-isoquinolin-5-yl)acetamide
CID 70286602
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 58973973) is N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is Cc1ccc2c(=O)n(C(C)CO)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is AFSOBVSIITWGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-13-3-8-18-17(9-10-27(21(18)30)14(2)12-28)20(13)26-19(29)11-15-4-6-16(7-5-15)22(23,24)25/h3-10,14,28H,11-12H2,1-2H3,(H,26,29).
What are the key properties of N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 418.42 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-hydroxypropan-2-yl)-6-methyl-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 58973973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).