N-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide

C28H20F4N4O2 — CID 166537899

IUPACN-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide
SMILESO=C(Cc1cncc2ccccc12)N(Cc1cc(F)cc(OC(F)(F)F)c1)c1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C28H20F4N4O2/c29-22-9-18(10-24(12-22)38-28(30,31)32)16-36(23-7-5-19(6-8-23)26-15-34-17-35-26)27(37)11-21-14-33-13-20-3-1-2-4-25(20)21/h1-10,12-15,17H,11,16H2,(H,34,35)
InChIKeyHHPHIJFPMDLMBK-UHFFFAOYSA-N
MW520.49 g/mol
LogP6.44
Rot. Bonds7

About N-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide

N-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide (PubChem CID 166537899) has the molecular formula C28H20F4N4O2 and a molecular weight of 520.49 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide
PubChem CID166537899
Molecular FormulaC28H20F4N4O2
Molecular Weight520.49 g/mol
Exact Mass520.15
IUPAC NameN-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide
SMILESO=C(Cc1cncc2ccccc12)N(Cc1cc(F)cc(OC(F)(F)F)c1)c1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C28H20F4N4O2/c29-22-9-18(10-24(12-22)38-28(30,31)32)16-36(23-7-5-19(6-8-23)26-15-34-17-35-26)27(37)11-21-14-33-13-20-3-1-2-4-25(20)21/h1-10,12-15,17H,11,16H2,(H,34,35)
InChIKeyHHPHIJFPMDLMBK-UHFFFAOYSA-N
XLogP6.44
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide (CID 166537899) is N-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide is O=C(Cc1cncc2ccccc12)N(Cc1cc(F)cc(OC(F)(F)F)c1)c1ccc(-c2cnc[nH]2)cc1.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide?
The InChIKey is HHPHIJFPMDLMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4N4O2/c29-22-9-18(10-24(12-22)38-28(30,31)32)16-36(23-7-5-19(6-8-23)26-15-34-17-35-26)27(37)11-21-14-33-13-20-3-1-2-4-25(20)21/h1-10,12-15,17H,11,16H2,(H,34,35).
What are the key properties of N-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide?
N-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide has a molecular weight of 520.49 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethoxy)phenyl]methyl]-N-[4-(1H-imidazol-5-yl)phenyl]-2-isoquinolin-4-ylacetamide is sourced from PubChem (CID 166537899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).