N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide

C25H19F3N2O2 — CID 118928913

IUPACN-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)NCc1ccc(-c2cccc(O)c2)c2ccncc12
InChIInChI=1S/C25H19F3N2O2/c26-25(27,28)19-7-4-16(5-8-19)12-24(32)30-14-18-6-9-21(17-2-1-3-20(31)13-17)22-10-11-29-15-23(18)22/h1-11,13,15,31H,12,14H2,(H,30,32)
InChIKeyRWOLTHAMOUHQJL-UHFFFAOYSA-N
MW436.43 g/mol
LogP5.49
Rot. Bonds5

About N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide

N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 118928913) 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-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID118928913
Molecular FormulaC25H19F3N2O2
Molecular Weight436.43 g/mol
Exact Mass436.14
IUPAC NameN-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)NCc1ccc(-c2cccc(O)c2)c2ccncc12
InChIInChI=1S/C25H19F3N2O2/c26-25(27,28)19-7-4-16(5-8-19)12-24(32)30-14-18-6-9-21(17-2-1-3-20(31)13-17)22-10-11-29-15-23(18)22/h1-11,13,15,31H,12,14H2,(H,30,32)
InChIKeyRWOLTHAMOUHQJL-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

3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563754
3-amino-2-(4-hydroxyphenyl)-N-isoquinolin-6-ylpropanamide
CID 70833218
3'-hydroxy-N-[4-(3-pyridinyl)butyl][1,1'-biphenyl]-4-carboxamide
CID 14570085
5-(2-Fluoropyridin-3-yl)-2-(3-(6-hydroxynaphthalen-2-yl)propanamido)cyclohex-1-enecarboxylic acid
CID 24811199
5-(6-Fluoropyridin-3-yl)-2-(3-(6-hydroxynaphthalen-2-yl)propanamido)cyclohex-1-enecarboxylic acid
CID 24811550
3-amino-2-(3-hydroxyphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563769
US9828369, Example 100
CID 118916631
N-[(3-hydroxyphenyl)methyl]-4-pyridin-4-ylbenzamide
CID 134475022
US11845730, Example 103
CID 165143837
trans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 11892264
2-(3-(6-Hydroxynaphthalen-2-yl)propanamido)-5-(6-(trifluoromethyl)pyridin-3-yl)cyclohex-1-enecarboxylic acid
CID 46890328
4-[3-(3,5-difluoro-4-hydroxyphenyl)-4-pyridinyl]-N-methylbenzamide
CID 122186028

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 118928913) is N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccc(C(F)(F)F)cc1)NCc1ccc(-c2cccc(O)c2)c2ccncc12.
What is the InChIKey of N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RWOLTHAMOUHQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O2/c26-25(27,28)19-7-4-16(5-8-19)12-24(32)30-14-18-6-9-21(17-2-1-3-20(31)13-17)22-10-11-29-15-23(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-[4-(trifluoromethyl)phenyl]acetamide?
N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(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-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 118928913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).