N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide

C25H19F3N2O2 — CID 118928916

IUPACN-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1)NCc1ccc(-c2cccc(O)c2)c2ccncc12
InChIInChI=1S/C25H19F3N2O2/c26-25(27,28)19-5-1-3-16(11-19)12-24(32)30-14-18-7-8-21(17-4-2-6-20(31)13-17)22-9-10-29-15-23(18)22/h1-11,13,15,31H,12,14H2,(H,30,32)
InChIKeyHLCBZAZCFIZMPB-UHFFFAOYSA-N
MW436.43 g/mol
LogP5.49
Rot. Bonds5

About N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 118928916) has the molecular formula C25H19F3N2O2 and a molecular weight of 436.43 g/mol. Its IUPAC name is N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID118928916
Molecular FormulaC25H19F3N2O2
Molecular Weight436.43 g/mol
Exact Mass436.14
IUPAC NameN-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1)NCc1ccc(-c2cccc(O)c2)c2ccncc12
InChIInChI=1S/C25H19F3N2O2/c26-25(27,28)19-5-1-3-16(11-19)12-24(32)30-14-18-7-8-21(17-4-2-6-20(31)13-17)22-9-10-29-15-23(18)22/h1-11,13,15,31H,12,14H2,(H,30,32)
InChIKeyHLCBZAZCFIZMPB-UHFFFAOYSA-N
XLogP5.49
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118916555
N-[(2-pyridin-3-yl-3-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 91817167
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
3-fluoro-N-[(5-phenylisoquinolin-8-yl)methyl]benzamide
CID 7439016
3-[8-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]isoquinolin-5-yl]benzoic acid
CID 130446727
N-[(5-thiophen-3-yl-3-pyridinyl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 90628002
N-(3-chloro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 39959255
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
2-pyridin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 74246545
N-[(4-methyl-1H-pyrazol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 155953936
1-benzyl-3-[[5-(4-methylphenyl)isoquinolin-8-yl]methyl]urea
CID 7362545
1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 11725098

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 118928916) is N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cc1cccc(C(F)(F)F)c1)NCc1ccc(-c2cccc(O)c2)c2ccncc12.
What is the InChIKey of N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is HLCBZAZCFIZMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O2/c26-25(27,28)19-5-1-3-16(11-19)12-24(32)30-14-18-7-8-21(17-4-2-6-20(31)13-17)22-9-10-29-15-23(18)22/h1-11,13,15,31H,12,14H2,(H,30,32).
What are the key properties of N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 436.43 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 118928916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).