3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-ethoxyethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C23H22F6N2O3 — CID 10323211

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-ethoxyethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCOCCNC(=O)C1c2ccccc2C(=O)N(C)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F6N2O3/c1-3-34-9-8-30-20(32)18-16-6-4-5-7-17(16)21(33)31(2)19(18)13-10-14(22(24,25)26)12-15(11-13)23(27,28)29/h4-7,10-12,18-19H,3,8-9H2,1-2H3,(H,30,32)
InChIKeyWWWNPSHASDNUKB-UHFFFAOYSA-N
MW488.43 g/mol
LogP4.79
Rot. Bonds6

About 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-ethoxyethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-ethoxyethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 10323211) has the molecular formula C23H22F6N2O3 and a molecular weight of 488.43 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-ethoxyethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-ethoxyethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID10323211
Molecular FormulaC23H22F6N2O3
Molecular Weight488.43 g/mol
Exact Mass488.15
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-ethoxyethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCOCCNC(=O)C1c2ccccc2C(=O)N(C)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H22F6N2O3/c1-3-34-9-8-30-20(32)18-16-6-4-5-7-17(16)21(33)31(2)19(18)13-10-14(22(24,25)26)12-15(11-13)23(27,28)29/h4-7,10-12,18-19H,3,8-9H2,1-2H3,(H,30,32)
InChIKeyWWWNPSHASDNUKB-UHFFFAOYSA-N
XLogP4.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-ethoxyethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-ethoxyethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 10323211) is 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-ethoxyethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-ethoxyethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-ethoxyethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCOCCNC(=O)C1c2ccccc2C(=O)N(C)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-ethoxyethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is WWWNPSHASDNUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O3/c1-3-34-9-8-30-20(32)18-16-6-4-5-7-17(16)21(33)31(2)19(18)13-10-14(22(24,25)26)12-15(11-13)23(27,28)29/h4-7,10-12,18-19H,3,8-9H2,1-2H3,(H,30,32).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-ethoxyethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-ethoxyethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 488.43 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(2-ethoxyethyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 10323211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).