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

C27H20F3N3O2 — CID 24959937

IUPAC1-oxo-2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1CCN(Cc1ccnc3ccccc13)C2=O
InChIInChI=1S/C27H20F3N3O2/c28-27(29,30)18-5-3-6-19(15-18)32-25(34)22-8-4-9-23-21(22)12-14-33(26(23)35)16-17-11-13-31-24-10-2-1-7-20(17)24/h1-11,13,15H,12,14,16H2,(H,32,34)
InChIKeyFKBDRNXYZLXBMD-UHFFFAOYSA-N
MW475.47 g/mol
LogP5.70
Rot. Bonds4

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

1-oxo-2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide (PubChem CID 24959937) has the molecular formula C27H20F3N3O2 and a molecular weight of 475.47 g/mol. Its IUPAC name is 1-oxo-2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide.

Molecular Properties

Compound Name1-oxo-2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide
PubChem CID24959937
Molecular FormulaC27H20F3N3O2
Molecular Weight475.47 g/mol
Exact Mass475.15
IUPAC Name1-oxo-2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1CCN(Cc1ccnc3ccccc13)C2=O
InChIInChI=1S/C27H20F3N3O2/c28-27(29,30)18-5-3-6-19(15-18)32-25(34)22-8-4-9-23-21(22)12-14-33(26(23)35)16-17-11-13-31-24-10-2-1-7-20(17)24/h1-11,13,15H,12,14,16H2,(H,32,34)
InChIKeyFKBDRNXYZLXBMD-UHFFFAOYSA-N
XLogP5.70
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide?
The IUPAC name of 1-oxo-2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide (CID 24959937) is 1-oxo-2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide.
What is the SMILES notation for 1-oxo-2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide?
The canonical SMILES for 1-oxo-2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1CCN(Cc1ccnc3ccccc13)C2=O.
What is the InChIKey of 1-oxo-2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide?
The InChIKey is FKBDRNXYZLXBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O2/c28-27(29,30)18-5-3-6-19(15-18)32-25(34)22-8-4-9-23-21(22)12-14-33(26(23)35)16-17-11-13-31-24-10-2-1-7-20(17)24/h1-11,13,15H,12,14,16H2,(H,32,34).
What are the key properties of 1-oxo-2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide?
1-oxo-2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide has a molecular weight of 475.47 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-5-carboxamide is sourced from PubChem (CID 24959937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).