N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-3-(trifluoromethyl)benzamide

C19H19F3N2O2 — CID 175147181

IUPACN-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1[nH]c(=O)c(CNC(=O)c2cccc(C(F)(F)F)c2)c2c1CCCC2
InChIInChI=1S/C19H19F3N2O2/c1-11-14-7-2-3-8-15(14)16(18(26)24-11)10-23-17(25)12-5-4-6-13(9-12)19(20,21)22/h4-6,9H,2-3,7-8,10H2,1H3,(H,23,25)(H,24,26)
InChIKeyNBUQCBSGALLIAG-UHFFFAOYSA-N
MW364.37 g/mol
LogP3.51
Rot. Bonds3

About N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-3-(trifluoromethyl)benzamide

N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 175147181) has the molecular formula C19H19F3N2O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID175147181
Molecular FormulaC19H19F3N2O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC NameN-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCc1[nH]c(=O)c(CNC(=O)c2cccc(C(F)(F)F)c2)c2c1CCCC2
InChIInChI=1S/C19H19F3N2O2/c1-11-14-7-2-3-8-15(14)16(18(26)24-11)10-23-17(25)12-5-4-6-13(9-12)19(20,21)22/h4-6,9H,2-3,7-8,10H2,1H3,(H,23,25)(H,24,26)
InChIKeyNBUQCBSGALLIAG-UHFFFAOYSA-N
XLogP3.51
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-3-(trifluoromethyl)benzamide (CID 175147181) is N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-3-(trifluoromethyl)benzamide is Cc1[nH]c(=O)c(CNC(=O)c2cccc(C(F)(F)F)c2)c2c1CCCC2.
What is the InChIKey of N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NBUQCBSGALLIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2/c1-11-14-7-2-3-8-15(14)16(18(26)24-11)10-23-17(25)12-5-4-6-13(9-12)19(20,21)22/h4-6,9H,2-3,7-8,10H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 364.37 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 175147181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).