3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide

C22H18F6N2O3 — CID 24760580

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide
SMILESO=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cccc2c(=O)n(CCO)ccc12
InChIInChI=1S/C22H18F6N2O3/c23-21(24,25)14-10-13(11-15(12-14)22(26,27)28)4-5-19(32)29-18-3-1-2-17-16(18)6-7-30(8-9-31)20(17)33/h1-3,6-7,10-12,31H,4-5,8-9H2,(H,29,32)
InChIKeyRXWFWRWYNQDTEJ-UHFFFAOYSA-N
MW472.39 g/mol
LogP4.60
Rot. Bonds6

About 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide

3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide (PubChem CID 24760580) has the molecular formula C22H18F6N2O3 and a molecular weight of 472.39 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide
PubChem CID24760580
Molecular FormulaC22H18F6N2O3
Molecular Weight472.39 g/mol
Exact Mass472.12
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide
SMILESO=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cccc2c(=O)n(CCO)ccc12
InChIInChI=1S/C22H18F6N2O3/c23-21(24,25)14-10-13(11-15(12-14)22(26,27)28)4-5-19(32)29-18-3-1-2-17-16(18)6-7-30(8-9-31)20(17)33/h1-3,6-7,10-12,31H,4-5,8-9H2,(H,29,32)
InChIKeyRXWFWRWYNQDTEJ-UHFFFAOYSA-N
XLogP4.60
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 52914138
2-(4-chlorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760068
3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide
CID 59579428
3-(3-chlorophenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]propanamide
CID 59579651
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579552
3-(1,3-benzodioxol-5-yl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]propanamide
CID 59579755
N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]-3-(2-methoxyphenyl)propanamide
CID 59579676
3-phenyl-N-[5-(3-phenylpropanoylamino)naphthalen-1-yl]propanamide
CID 1010239
N-[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]isoquinolin-5-yl]-2-(2,4,6-trimethylphenyl)acetamide
CID 59579511
N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide
CID 59579540
2-(2-hydroxyethyl)-5-methylisoquinolin-1-one
CID 58270417
N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]-4-phenylbutanamide
CID 59579525

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide (CID 24760580) is 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide is O=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cccc2c(=O)n(CCO)ccc12.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide?
The InChIKey is RXWFWRWYNQDTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2O3/c23-21(24,25)14-10-13(11-15(12-14)22(26,27)28)4-5-19(32)29-18-3-1-2-17-16(18)6-7-30(8-9-31)20(17)33/h1-3,6-7,10-12,31H,4-5,8-9H2,(H,29,32).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide?
3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide has a molecular weight of 472.39 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide is sourced from PubChem (CID 24760580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).