N-(8-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide

C19H18BrF3N2O2 — CID 21192937

IUPACN-(8-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2Br)CN(C)CC3)cc1C(F)(F)F
InChIInChI=1S/C19H18BrF3N2O2/c1-25-8-7-11-3-5-15(17(20)13(11)10-25)24-18(26)12-4-6-16(27-2)14(9-12)19(21,22)23/h3-6,9H,7-8,10H2,1-2H3,(H,24,26)
InChIKeyGZMVVMNVDPTQKA-UHFFFAOYSA-N
MW443.26 g/mol
LogP4.72
Rot. Bonds3

About N-(8-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide

N-(8-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide (PubChem CID 21192937) has the molecular formula C19H18BrF3N2O2 and a molecular weight of 443.26 g/mol. Its IUPAC name is N-(8-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(8-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide
PubChem CID21192937
Molecular FormulaC19H18BrF3N2O2
Molecular Weight443.26 g/mol
Exact Mass442.05
IUPAC NameN-(8-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2Br)CN(C)CC3)cc1C(F)(F)F
InChIInChI=1S/C19H18BrF3N2O2/c1-25-8-7-11-3-5-15(17(20)13(11)10-25)24-18(26)12-4-6-16(27-2)14(9-12)19(21,22)23/h3-6,9H,7-8,10H2,1-2H3,(H,24,26)
InChIKeyGZMVVMNVDPTQKA-UHFFFAOYSA-N
XLogP4.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.26
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(8-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide
CID 21192927
4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(trifluoromethyl)benzamide
CID 102242048
4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;hydrochloride
CID 22597764
3-bromo-4-ethoxy-N-(2-propyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;dihydrochloride
CID 159031835
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 5299498
2-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide
CID 167868989
2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 59534446
3-chloro-4-methoxy-N-[2-(trifluoromethyl)phenyl]benzamide
CID 886628
4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 18687370
7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 84664224
4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597703

Frequently Asked Questions

What is the IUPAC name of N-(8-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(8-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide (CID 21192937) is N-(8-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(8-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(8-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide is COc1ccc(C(=O)Nc2ccc3c(c2Br)CN(C)CC3)cc1C(F)(F)F.
What is the InChIKey of N-(8-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide?
The InChIKey is GZMVVMNVDPTQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3N2O2/c1-25-8-7-11-3-5-15(17(20)13(11)10-25)24-18(26)12-4-6-16(27-2)14(9-12)19(21,22)23/h3-6,9H,7-8,10H2,1-2H3,(H,24,26).
What are the key properties of N-(8-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide?
N-(8-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide has a molecular weight of 443.26 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-methoxy-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 21192937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).