2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

C27H22F3N3O — CID 24958841

IUPAC2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1CCN(Cc1ccnc3ccccc13)C2
InChIInChI=1S/C27H22F3N3O/c28-27(29,30)20-6-4-7-21(15-20)32-26(34)24-9-3-5-18-16-33(14-12-22(18)24)17-19-11-13-31-25-10-2-1-8-23(19)25/h1-11,13,15H,12,14,16-17H2,(H,32,34)
InChIKeyODHCHTTWWBSKNC-UHFFFAOYSA-N
MW461.49 g/mol
LogP6.06
Rot. Bonds4

About 2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide

2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (PubChem CID 24958841) has the molecular formula C27H22F3N3O and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
PubChem CID24958841
Molecular FormulaC27H22F3N3O
Molecular Weight461.49 g/mol
Exact Mass461.17
IUPAC Name2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1CCN(Cc1ccnc3ccccc13)C2
InChIInChI=1S/C27H22F3N3O/c28-27(29,30)20-6-4-7-21(15-20)32-26(34)24-9-3-5-18-16-33(14-12-22(18)24)17-19-11-13-31-25-10-2-1-8-23(19)25/h1-11,13,15H,12,14,16-17H2,(H,32,34)
InChIKeyODHCHTTWWBSKNC-UHFFFAOYSA-N
XLogP6.06
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The IUPAC name of 2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide (CID 24958841) is 2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide.
What is the SMILES notation for 2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The canonical SMILES for 2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c1CCN(Cc1ccnc3ccccc13)C2.
What is the InChIKey of 2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
The InChIKey is ODHCHTTWWBSKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O/c28-27(29,30)20-6-4-7-21(15-20)32-26(34)24-9-3-5-18-16-33(14-12-22(18)24)17-19-11-13-31-25-10-2-1-8-23(19)25/h1-11,13,15H,12,14,16-17H2,(H,32,34).
What are the key properties of 2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide?
2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(quinolin-4-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-5-carboxamide is sourced from PubChem (CID 24958841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).