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

C26H20F6N2O2 — CID 10006385

IUPACN-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)NCc2ccccc2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H20F6N2O2/c1-34-22(16-11-17(25(27,28)29)13-18(12-16)26(30,31)32)21(19-9-5-6-10-20(19)24(34)36)23(35)33-14-15-7-3-2-4-8-15/h2-13,21-22H,14H2,1H3,(H,33,35)
InChIKeyOVZJGRKPGVFHHE-UHFFFAOYSA-N
MW506.45 g/mol
LogP5.95
Rot. Bonds4

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

N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 10006385) has the molecular formula C26H20F6N2O2 and a molecular weight of 506.45 g/mol. Its IUPAC name is N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID10006385
Molecular FormulaC26H20F6N2O2
Molecular Weight506.45 g/mol
Exact Mass506.14
IUPAC NameN-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2C(C(=O)NCc2ccccc2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H20F6N2O2/c1-34-22(16-11-17(25(27,28)29)13-18(12-16)26(30,31)32)21(19-9-5-6-10-20(19)24(34)36)23(35)33-14-15-7-3-2-4-8-15/h2-13,21-22H,14H2,1H3,(H,33,35)
InChIKeyOVZJGRKPGVFHHE-UHFFFAOYSA-N
XLogP5.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 10006385) is N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2C(C(=O)NCc2ccccc2)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is OVZJGRKPGVFHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N2O2/c1-34-22(16-11-17(25(27,28)29)13-18(12-16)26(30,31)32)21(19-9-5-6-10-20(19)24(34)36)23(35)33-14-15-7-3-2-4-8-15/h2-13,21-22H,14H2,1H3,(H,33,35).
What are the key properties of N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 506.45 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 10006385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).