2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide

C22H18ClF3N2O2 — CID 24760002

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide
SMILESO=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(C3CCC3)ccc12
InChIInChI=1S/C22H18ClF3N2O2/c23-18-8-7-13(11-17(18)22(24,25)26)12-20(29)27-19-6-2-5-16-15(19)9-10-28(21(16)30)14-3-1-4-14/h2,5-11,14H,1,3-4,12H2,(H,27,29)
InChIKeyXFLVJVHUDXFTPE-UHFFFAOYSA-N
MW434.85 g/mol
LogP5.58
Rot. Bonds4

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide

2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide (PubChem CID 24760002) has the molecular formula C22H18ClF3N2O2 and a molecular weight of 434.85 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide
PubChem CID24760002
Molecular FormulaC22H18ClF3N2O2
Molecular Weight434.85 g/mol
Exact Mass434.10
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide
SMILESO=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(C3CCC3)ccc12
InChIInChI=1S/C22H18ClF3N2O2/c23-18-8-7-13(11-17(18)22(24,25)26)12-20(29)27-19-6-2-5-16-15(19)9-10-28(21(16)30)14-3-1-4-14/h2,5-11,14H,1,3-4,12H2,(H,27,29)
InChIKeyXFLVJVHUDXFTPE-UHFFFAOYSA-N
XLogP5.58
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.85
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide
CID 59515690
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579552
ethyl 4-[5-[[2-(4-chloro-3-methylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate
CID 24760004
N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]-2-[3-(trifluoromethyl)benzene-4-id-1-yl]acetamide;uranium
CID 143544127
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 52914138
(2R)-2-[5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 59515697
ethyl 4-[5-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-oxoisoquinolin-2-yl]piperidine-1-carboxylate
CID 24760725
2-(4-chlorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760068
2-(1-amino-1-oxopropan-2-yl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-oxoisoquinoline-5-carboxamide
CID 67202881
N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
CID 108945335
N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide
CID 59579511
3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide
CID 24760580

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide (CID 24760002) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide is O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(C3CCC3)ccc12.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide?
The InChIKey is XFLVJVHUDXFTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O2/c23-18-8-7-13(11-17(18)22(24,25)26)12-20(29)27-19-6-2-5-16-15(19)9-10-28(21(16)30)14-3-1-4-14/h2,5-11,14H,1,3-4,12H2,(H,27,29).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide has a molecular weight of 434.85 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide is sourced from PubChem (CID 24760002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).