N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-(trifluoromethyl)quinoline-3-carboxamide

C24H24F3N3O — CID 78861195

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCC(CNC(=O)c1cnc2ccccc2c1C(F)(F)F)N1CCc2ccccc2C1
InChIInChI=1S/C24H24F3N3O/c1-2-18(30-12-11-16-7-3-4-8-17(16)15-30)13-29-23(31)20-14-28-21-10-6-5-9-19(21)22(20)24(25,26)27/h3-10,14,18H,2,11-13,15H2,1H3,(H,29,31)
InChIKeyZDYADBNBWLXXET-UHFFFAOYSA-N
MW427.47 g/mol
LogP4.82
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-(trifluoromethyl)quinoline-3-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 78861195) has the molecular formula C24H24F3N3O and a molecular weight of 427.47 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID78861195
Molecular FormulaC24H24F3N3O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCC(CNC(=O)c1cnc2ccccc2c1C(F)(F)F)N1CCc2ccccc2C1
InChIInChI=1S/C24H24F3N3O/c1-2-18(30-12-11-16-7-3-4-8-17(16)15-30)13-29-23(31)20-14-28-21-10-6-5-9-19(21)22(20)24(25,26)27/h3-10,14,18H,2,11-13,15H2,1H3,(H,29,31)
InChIKeyZDYADBNBWLXXET-UHFFFAOYSA-N
XLogP4.82
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(trifluoromethyl)benzamide
CID 39672665
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide
CID 37184370
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
CID 39669627
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methylfuran-3-carboxamide
CID 46414258
5-bromo-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-carboxamide
CID 39669777
3,6-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-2-carboxamide
CID 46414260
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-oxochromene-3-carboxamide
CID 37184709
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-phenylcyclobutane-1-carboxamide
CID 55610943
4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56563549
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 86929808
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 42957078

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-(trifluoromethyl)quinoline-3-carboxamide (CID 78861195) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-(trifluoromethyl)quinoline-3-carboxamide is CCC(CNC(=O)c1cnc2ccccc2c1C(F)(F)F)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is ZDYADBNBWLXXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O/c1-2-18(30-12-11-16-7-3-4-8-17(16)15-30)13-29-23(31)20-14-28-21-10-6-5-9-19(21)22(20)24(25,26)27/h3-10,14,18H,2,11-13,15H2,1H3,(H,29,31).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-(trifluoromethyl)quinoline-3-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 427.47 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 78861195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).