2-[3-chloro-5-(trifluoromethoxy)phenyl]-N-isoquinolin-4-ylacetamide

C18H12ClF3N2O2 — CID 156906451

IUPAC2-[3-chloro-5-(trifluoromethoxy)phenyl]-N-isoquinolin-4-ylacetamide
SMILESO=C(Cc1cc(Cl)cc(OC(F)(F)F)c1)Nc1cncc2ccccc12
InChIInChI=1S/C18H12ClF3N2O2/c19-13-5-11(6-14(8-13)26-18(20,21)22)7-17(25)24-16-10-23-9-12-3-1-2-4-15(12)16/h1-6,8-10H,7H2,(H,24,25)
InChIKeyMWFXNZNKYUINCG-UHFFFAOYSA-N
MW380.75 g/mol
LogP4.97
Rot. Bonds4

About 2-[3-chloro-5-(trifluoromethoxy)phenyl]-N-isoquinolin-4-ylacetamide

2-[3-chloro-5-(trifluoromethoxy)phenyl]-N-isoquinolin-4-ylacetamide (PubChem CID 156906451) has the molecular formula C18H12ClF3N2O2 and a molecular weight of 380.75 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethoxy)phenyl]-N-isoquinolin-4-ylacetamide.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethoxy)phenyl]-N-isoquinolin-4-ylacetamide
PubChem CID156906451
Molecular FormulaC18H12ClF3N2O2
Molecular Weight380.75 g/mol
Exact Mass380.05
IUPAC Name2-[3-chloro-5-(trifluoromethoxy)phenyl]-N-isoquinolin-4-ylacetamide
SMILESO=C(Cc1cc(Cl)cc(OC(F)(F)F)c1)Nc1cncc2ccccc12
InChIInChI=1S/C18H12ClF3N2O2/c19-13-5-11(6-14(8-13)26-18(20,21)22)7-17(25)24-16-10-23-9-12-3-1-2-4-15(12)16/h1-6,8-10H,7H2,(H,24,25)
InChIKeyMWFXNZNKYUINCG-UHFFFAOYSA-N
XLogP4.97
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.75
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethoxy)phenyl]-N-isoquinolin-4-ylacetamide?
The IUPAC name of 2-[3-chloro-5-(trifluoromethoxy)phenyl]-N-isoquinolin-4-ylacetamide (CID 156906451) is 2-[3-chloro-5-(trifluoromethoxy)phenyl]-N-isoquinolin-4-ylacetamide.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethoxy)phenyl]-N-isoquinolin-4-ylacetamide?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethoxy)phenyl]-N-isoquinolin-4-ylacetamide is O=C(Cc1cc(Cl)cc(OC(F)(F)F)c1)Nc1cncc2ccccc12.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethoxy)phenyl]-N-isoquinolin-4-ylacetamide?
The InChIKey is MWFXNZNKYUINCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2/c19-13-5-11(6-14(8-13)26-18(20,21)22)7-17(25)24-16-10-23-9-12-3-1-2-4-15(12)16/h1-6,8-10H,7H2,(H,24,25).
What are the key properties of 2-[3-chloro-5-(trifluoromethoxy)phenyl]-N-isoquinolin-4-ylacetamide?
2-[3-chloro-5-(trifluoromethoxy)phenyl]-N-isoquinolin-4-ylacetamide has a molecular weight of 380.75 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethoxy)phenyl]-N-isoquinolin-4-ylacetamide is sourced from PubChem (CID 156906451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).