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

C19H17F3N2O2 — CID 16942827

IUPACN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H17F3N2O2/c1-12(25)24-9-8-13-4-7-17(10-15(13)11-24)23-18(26)14-2-5-16(6-3-14)19(20,21)22/h2-7,10H,8-9,11H2,1H3,(H,23,26)
InChIKeyIRDGTCVJKBVQKA-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.86
Rot. Bonds2

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

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide (PubChem CID 16942827) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
PubChem CID16942827
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
SMILESCC(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C19H17F3N2O2/c1-12(25)24-9-8-13-4-7-17(10-15(13)11-24)23-18(26)14-2-5-16(6-3-14)19(20,21)22/h2-7,10H,8-9,11H2,1H3,(H,23,26)
InChIKeyIRDGTCVJKBVQKA-UHFFFAOYSA-N
XLogP3.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide (CID 16942827) is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide is CC(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is IRDGTCVJKBVQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c1-12(25)24-9-8-13-4-7-17(10-15(13)11-24)23-18(26)14-2-5-16(6-3-14)19(20,21)22/h2-7,10H,8-9,11H2,1H3,(H,23,26).
What are the key properties of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide?
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 362.35 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 16942827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).