4-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(trifluoromethyl)benzamide;4-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylsulfonylbenzamide

C37H39F3N4O5S — CID 160649132

IUPAC4-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(trifluoromethyl)benzamide;4-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylsulfonylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)CNCC3)cc1C(F)(F)F.Cc1ccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)cc1S(C)(=O)=O
InChIInChI=1S/C19H22N2O3S.C18H17F3N2O2/c1-13-4-5-15(11-18(13)25(3,23)24)19(22)20-17-7-6-14-8-9-21(2)12-16(14)10-17;1-25-16-5-3-12(9-15(16)18(19,20)21)17(24)23-14-4-2-11-6-7-22-10-13(11)8-14/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,22);2-5,8-9,22H,6-7,10H2,1H3,(H,23,24)
InChIKeyRKEJZZDBNGZQHR-UHFFFAOYSA-N
MW708.80 g/mol
LogP6.25
Rot. Bonds6

About 4-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(trifluoromethyl)benzamide;4-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylsulfonylbenzamide

4-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(trifluoromethyl)benzamide;4-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylsulfonylbenzamide (PubChem CID 160649132) has the molecular formula C37H39F3N4O5S and a molecular weight of 708.80 g/mol. Its IUPAC name is 4-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(trifluoromethyl)benzamide;4-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(trifluoromethyl)benzamide;4-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylsulfonylbenzamide
PubChem CID160649132
Molecular FormulaC37H39F3N4O5S
Molecular Weight708.80 g/mol
Exact Mass708.26
IUPAC Name4-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(trifluoromethyl)benzamide;4-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylsulfonylbenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)CNCC3)cc1C(F)(F)F.Cc1ccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)cc1S(C)(=O)=O
InChIInChI=1S/C19H22N2O3S.C18H17F3N2O2/c1-13-4-5-15(11-18(13)25(3,23)24)19(22)20-17-7-6-14-8-9-21(2)12-16(14)10-17;1-25-16-5-3-12(9-15(16)18(19,20)21)17(24)23-14-4-2-11-6-7-22-10-13(11)8-14/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,22);2-5,8-9,22H,6-7,10H2,1H3,(H,23,24)
InChIKeyRKEJZZDBNGZQHR-UHFFFAOYSA-N
XLogP6.25
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.80
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(trifluoromethyl)benzamide;4-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylsulfonylbenzamide?
The IUPAC name of 4-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(trifluoromethyl)benzamide;4-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylsulfonylbenzamide (CID 160649132) is 4-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(trifluoromethyl)benzamide;4-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(trifluoromethyl)benzamide;4-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylsulfonylbenzamide?
The canonical SMILES for 4-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(trifluoromethyl)benzamide;4-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylsulfonylbenzamide is COc1ccc(C(=O)Nc2ccc3c(c2)CNCC3)cc1C(F)(F)F.Cc1ccc(C(=O)Nc2ccc3c(c2)CN(C)CC3)cc1S(C)(=O)=O.
What is the InChIKey of 4-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(trifluoromethyl)benzamide;4-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylsulfonylbenzamide?
The InChIKey is RKEJZZDBNGZQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S.C18H17F3N2O2/c1-13-4-5-15(11-18(13)25(3,23)24)19(22)20-17-7-6-14-8-9-21(2)12-16(14)10-17;1-25-16-5-3-12(9-15(16)18(19,20)21)17(24)23-14-4-2-11-6-7-22-10-13(11)8-14/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,22);2-5,8-9,22H,6-7,10H2,1H3,(H,23,24).
What are the key properties of 4-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(trifluoromethyl)benzamide;4-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylsulfonylbenzamide?
4-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(trifluoromethyl)benzamide;4-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylsulfonylbenzamide has a molecular weight of 708.80 g/mol, XLogP of 6.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(trifluoromethyl)benzamide;4-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 160649132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).