N-[2-[(2R)-1-aminopropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

C22H21F4N3O2 — CID 25014313

IUPACN-[2-[(2R)-1-aminopropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc2c(=O)n([C@H](C)CN)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C22H21F4N3O2/c1-12-3-5-16-15(7-8-29(21(16)31)13(2)11-27)20(12)28-19(30)10-14-4-6-17(18(23)9-14)22(24,25)26/h3-9,13H,10-11,27H2,1-2H3,(H,28,30)/t13-/m1/s1
InChIKeyRKIHNKBYTUYHDG-CYBMUJFWSA-N
MW435.42 g/mol
LogP4.17
Rot. Bonds5

About N-[2-[(2R)-1-aminopropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

N-[2-[(2R)-1-aminopropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 25014313) has the molecular formula C22H21F4N3O2 and a molecular weight of 435.42 g/mol. Its IUPAC name is N-[2-[(2R)-1-aminopropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2R)-1-aminopropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID25014313
Molecular FormulaC22H21F4N3O2
Molecular Weight435.42 g/mol
Exact Mass435.16
IUPAC NameN-[2-[(2R)-1-aminopropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc2c(=O)n([C@H](C)CN)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C22H21F4N3O2/c1-12-3-5-16-15(7-8-29(21(16)31)13(2)11-27)20(12)28-19(30)10-14-4-6-17(18(23)9-14)22(24,25)26/h3-9,13H,10-11,27H2,1-2H3,(H,28,30)/t13-/m1/s1
InChIKeyRKIHNKBYTUYHDG-CYBMUJFWSA-N
XLogP4.17
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-1-aminopropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[2-[(2R)-1-aminopropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 25014313) is N-[2-[(2R)-1-aminopropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[2-[(2R)-1-aminopropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[2-[(2R)-1-aminopropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is Cc1ccc2c(=O)n([C@H](C)CN)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of N-[2-[(2R)-1-aminopropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RKIHNKBYTUYHDG-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21F4N3O2/c1-12-3-5-16-15(7-8-29(21(16)31)13(2)11-27)20(12)28-19(30)10-14-4-6-17(18(23)9-14)22(24,25)26/h3-9,13H,10-11,27H2,1-2H3,(H,28,30)/t13-/m1/s1.
What are the key properties of N-[2-[(2R)-1-aminopropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
N-[2-[(2R)-1-aminopropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 435.42 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-1-aminopropan-2-yl]-6-methyl-1-oxoisoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 25014313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).