3-cyclopentyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)phenyl]propanamide

C24H27F3N2O — CID 59741060

IUPAC3-cyclopentyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCC1CCCC1)Nc1ccc(N2CCc3ccccc3C2)cc1C(F)(F)F
InChIInChI=1S/C24H27F3N2O/c25-24(26,27)21-15-20(29-14-13-18-7-3-4-8-19(18)16-29)10-11-22(21)28-23(30)12-9-17-5-1-2-6-17/h3-4,7-8,10-11,15,17H,1-2,5-6,9,12-14,16H2,(H,28,30)
InChIKeyJCXWHFVVHKPVIK-UHFFFAOYSA-N
MW416.49 g/mol
LogP6.18
Rot. Bonds5

About 3-cyclopentyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)phenyl]propanamide

3-cyclopentyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)phenyl]propanamide (PubChem CID 59741060) has the molecular formula C24H27F3N2O and a molecular weight of 416.49 g/mol. Its IUPAC name is 3-cyclopentyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)phenyl]propanamide
PubChem CID59741060
Molecular FormulaC24H27F3N2O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name3-cyclopentyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCC1CCCC1)Nc1ccc(N2CCc3ccccc3C2)cc1C(F)(F)F
InChIInChI=1S/C24H27F3N2O/c25-24(26,27)21-15-20(29-14-13-18-7-3-4-8-19(18)16-29)10-11-22(21)28-23(30)12-9-17-5-1-2-6-17/h3-4,7-8,10-11,15,17H,1-2,5-6,9,12-14,16H2,(H,28,30)
InChIKeyJCXWHFVVHKPVIK-UHFFFAOYSA-N
XLogP6.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline
CID 28510065
N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]octanamide
CID 55788373
2-(2-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]acetamide
CID 55788020
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2989364
3-piperidin-4-yl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 62209957
3-cyclopentyl-N-(2-fluorophenyl)propanamide
CID 917347
N-(2-acetamidophenyl)-3-cyclopentylpropanamide
CID 976246
N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-propylsulfanylacetamide
CID 55880920
2-cyano-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(trifluoromethyl)phenyl]acetamide
CID 168520250
N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-cyanoacetamide
CID 168523823
N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108888580
3-(2,3-dihydroindol-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 109034854

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-cyclopentyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)phenyl]propanamide (CID 59741060) is 3-cyclopentyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-cyclopentyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-cyclopentyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)phenyl]propanamide is O=C(CCC1CCCC1)Nc1ccc(N2CCc3ccccc3C2)cc1C(F)(F)F.
What is the InChIKey of 3-cyclopentyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is JCXWHFVVHKPVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O/c25-24(26,27)21-15-20(29-14-13-18-7-3-4-8-19(18)16-29)10-11-22(21)28-23(30)12-9-17-5-1-2-6-17/h3-4,7-8,10-11,15,17H,1-2,5-6,9,12-14,16H2,(H,28,30).
What are the key properties of 3-cyclopentyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)phenyl]propanamide?
3-cyclopentyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 416.49 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 59741060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).