N-[2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide

C21H21F3N2O3 — CID 23723777

IUPACN-[2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
SMILESCOCCC(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H21F3N2O3/c1-29-11-9-19(27)26-10-8-14-4-7-18(12-16(14)13-26)25-20(28)15-2-5-17(6-3-15)21(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,28)
InChIKeyLRCQIDJZXPEJHC-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.88
Rot. Bonds5

About N-[2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide

N-[2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide (PubChem CID 23723777) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is N-[2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
PubChem CID23723777
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC NameN-[2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
SMILESCOCCC(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H21F3N2O3/c1-29-11-9-19(27)26-10-8-14-4-7-18(12-16(14)13-26)25-20(28)15-2-5-17(6-3-15)21(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,28)
InChIKeyLRCQIDJZXPEJHC-UHFFFAOYSA-N
XLogP3.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide (CID 23723777) is N-[2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide is COCCC(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of N-[2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is LRCQIDJZXPEJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-29-11-9-19(27)26-10-8-14-4-7-18(12-16(14)13-26)25-20(28)15-2-5-17(6-3-15)21(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,28).
What are the key properties of N-[2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide?
N-[2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 406.40 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 23723777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).