2-(3-chlorophenyl)-N-[6-(2,2,2-trifluoroethoxy)isoquinolin-4-yl]acetamide

C19H14ClF3N2O2 — CID 169423223

IUPAC2-(3-chlorophenyl)-N-[6-(2,2,2-trifluoroethoxy)isoquinolin-4-yl]acetamide
SMILESO=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(OCC(F)(F)F)cc12
InChIInChI=1S/C19H14ClF3N2O2/c20-14-3-1-2-12(6-14)7-18(26)25-17-10-24-9-13-4-5-15(8-16(13)17)27-11-19(21,22)23/h1-6,8-10H,7,11H2,(H,25,26)
InChIKeyKCCSGKLWBLMXAG-UHFFFAOYSA-N
MW394.78 g/mol
LogP5.01
Rot. Bonds5

About 2-(3-chlorophenyl)-N-[6-(2,2,2-trifluoroethoxy)isoquinolin-4-yl]acetamide

2-(3-chlorophenyl)-N-[6-(2,2,2-trifluoroethoxy)isoquinolin-4-yl]acetamide (PubChem CID 169423223) has the molecular formula C19H14ClF3N2O2 and a molecular weight of 394.78 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[6-(2,2,2-trifluoroethoxy)isoquinolin-4-yl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[6-(2,2,2-trifluoroethoxy)isoquinolin-4-yl]acetamide
PubChem CID169423223
Molecular FormulaC19H14ClF3N2O2
Molecular Weight394.78 g/mol
Exact Mass394.07
IUPAC Name2-(3-chlorophenyl)-N-[6-(2,2,2-trifluoroethoxy)isoquinolin-4-yl]acetamide
SMILESO=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(OCC(F)(F)F)cc12
InChIInChI=1S/C19H14ClF3N2O2/c20-14-3-1-2-12(6-14)7-18(26)25-17-10-24-9-13-4-5-15(8-16(13)17)27-11-19(21,22)23/h1-6,8-10H,7,11H2,(H,25,26)
InChIKeyKCCSGKLWBLMXAG-UHFFFAOYSA-N
XLogP5.01
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.78
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[6-(2,2,2-trifluoroethoxy)isoquinolin-4-yl]acetamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[6-(2,2,2-trifluoroethoxy)isoquinolin-4-yl]acetamide (CID 169423223) is 2-(3-chlorophenyl)-N-[6-(2,2,2-trifluoroethoxy)isoquinolin-4-yl]acetamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[6-(2,2,2-trifluoroethoxy)isoquinolin-4-yl]acetamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[6-(2,2,2-trifluoroethoxy)isoquinolin-4-yl]acetamide is O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(OCC(F)(F)F)cc12.
What is the InChIKey of 2-(3-chlorophenyl)-N-[6-(2,2,2-trifluoroethoxy)isoquinolin-4-yl]acetamide?
The InChIKey is KCCSGKLWBLMXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2/c20-14-3-1-2-12(6-14)7-18(26)25-17-10-24-9-13-4-5-15(8-16(13)17)27-11-19(21,22)23/h1-6,8-10H,7,11H2,(H,25,26).
What are the key properties of 2-(3-chlorophenyl)-N-[6-(2,2,2-trifluoroethoxy)isoquinolin-4-yl]acetamide?
2-(3-chlorophenyl)-N-[6-(2,2,2-trifluoroethoxy)isoquinolin-4-yl]acetamide has a molecular weight of 394.78 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[6-(2,2,2-trifluoroethoxy)isoquinolin-4-yl]acetamide is sourced from PubChem (CID 169423223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).