3-[3,5-bis(trifluoromethyl)phenyl]-2-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C26H22F6N2O4 — CID 87456919

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-2-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCNC(=O)C1c2ccccc2C(=O)N(Cc2ccco2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H22F6N2O4/c1-37-10-8-33-23(35)21-19-6-2-3-7-20(19)24(36)34(14-18-5-4-9-38-18)22(21)15-11-16(25(27,28)29)13-17(12-15)26(30,31)32/h2-7,9,11-13,21-22H,8,10,14H2,1H3,(H,33,35)
InChIKeyNHNLLOMSDSAWFN-UHFFFAOYSA-N
MW540.46 g/mol
LogP5.56
Rot. Bonds7

About 3-[3,5-bis(trifluoromethyl)phenyl]-2-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

3-[3,5-bis(trifluoromethyl)phenyl]-2-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 87456919) has the molecular formula C26H22F6N2O4 and a molecular weight of 540.46 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-2-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-2-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID87456919
Molecular FormulaC26H22F6N2O4
Molecular Weight540.46 g/mol
Exact Mass540.15
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-2-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCNC(=O)C1c2ccccc2C(=O)N(Cc2ccco2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H22F6N2O4/c1-37-10-8-33-23(35)21-19-6-2-3-7-20(19)24(36)34(14-18-5-4-9-38-18)22(21)15-11-16(25(27,28)29)13-17(12-15)26(30,31)32/h2-7,9,11-13,21-22H,8,10,14H2,1H3,(H,33,35)
InChIKeyNHNLLOMSDSAWFN-UHFFFAOYSA-N
XLogP5.56
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-2-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-2-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 87456919) is 3-[3,5-bis(trifluoromethyl)phenyl]-2-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-2-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-2-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COCCNC(=O)C1c2ccccc2C(=O)N(Cc2ccco2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-2-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is NHNLLOMSDSAWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N2O4/c1-37-10-8-33-23(35)21-19-6-2-3-7-20(19)24(36)34(14-18-5-4-9-38-18)22(21)15-11-16(25(27,28)29)13-17(12-15)26(30,31)32/h2-7,9,11-13,21-22H,8,10,14H2,1H3,(H,33,35).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-2-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
3-[3,5-bis(trifluoromethyl)phenyl]-2-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 540.46 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-2-(furan-2-ylmethyl)-N-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 87456919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).