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

C23H25F3N2O3 — CID 86938770

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[4-(trifluoromethoxy)phenyl]propanamide
SMILESO=C(CCc1ccc(OC(F)(F)F)cc1)NCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H25F3N2O3/c24-23(25,26)31-20-10-7-17(8-11-20)9-12-21(29)27-14-3-6-22(30)28-15-13-18-4-1-2-5-19(18)16-28/h1-2,4-5,7-8,10-11H,3,6,9,12-16H2,(H,27,29)
InChIKeyNJYPDQBGIUTAII-UHFFFAOYSA-N
MW434.46 g/mol
LogP4.00
Rot. Bonds8

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

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 86938770) has the molecular formula C23H25F3N2O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID86938770
Molecular FormulaC23H25F3N2O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[4-(trifluoromethoxy)phenyl]propanamide
SMILESO=C(CCc1ccc(OC(F)(F)F)cc1)NCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H25F3N2O3/c24-23(25,26)31-20-10-7-17(8-11-20)9-12-21(29)27-14-3-6-22(30)28-15-13-18-4-1-2-5-19(18)16-28/h1-2,4-5,7-8,10-11H,3,6,9,12-16H2,(H,27,29)
InChIKeyNJYPDQBGIUTAII-UHFFFAOYSA-N
XLogP4.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108948070
3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid
CID 119177395
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(2-methoxyphenyl)propanamide
CID 110371050
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474626
4-(cyclohexylcarbamoylamino)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]butanamide
CID 86938834
2-(3-oxo-1H-isoindol-2-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 178076823
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 110437097
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]furan-2-carboxamide
CID 35811729
3-amino-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119288366
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-phenoxybenzamide
CID 86938660
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 86938678
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 86938667

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[4-(trifluoromethoxy)phenyl]propanamide (CID 86938770) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[4-(trifluoromethoxy)phenyl]propanamide is O=C(CCc1ccc(OC(F)(F)F)cc1)NCCCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is NJYPDQBGIUTAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c24-23(25,26)31-20-10-7-17(8-11-20)9-12-21(29)27-14-3-6-22(30)28-15-13-18-4-1-2-5-19(18)16-28/h1-2,4-5,7-8,10-11H,3,6,9,12-16H2,(H,27,29).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[4-(trifluoromethoxy)phenyl]propanamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 434.46 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 86938770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).