N-[2-(2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C37H33F3N2O3 — CID 54261442

IUPACN-[2-(2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(C)c2c(c1C(=O)N1CCc3cc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3C1)CC(C)(C)C2=O
InChIInChI=1S/C37H33F3N2O3/c1-21-17-22(2)32(30-19-36(3,4)33(43)31(21)30)35(45)42-16-15-24-18-27(14-11-25(24)20-42)41-34(44)29-8-6-5-7-28(29)23-9-12-26(13-10-23)37(38,39)40/h5-14,17-18H,15-16,19-20H2,1-4H3,(H,41,44)
InChIKeyRDUILEDFJSDVRL-UHFFFAOYSA-N
MW610.68 g/mol
LogP8.21
Rot. Bonds4

About N-[2-(2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[2-(2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 54261442) has the molecular formula C37H33F3N2O3 and a molecular weight of 610.68 g/mol. Its IUPAC name is N-[2-(2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-(2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID54261442
Molecular FormulaC37H33F3N2O3
Molecular Weight610.68 g/mol
Exact Mass610.24
IUPAC NameN-[2-(2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(C)c2c(c1C(=O)N1CCc3cc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3C1)CC(C)(C)C2=O
InChIInChI=1S/C37H33F3N2O3/c1-21-17-22(2)32(30-19-36(3,4)33(43)31(21)30)35(45)42-16-15-24-18-27(14-11-25(24)20-42)41-34(44)29-8-6-5-7-28(29)23-9-12-26(13-10-23)37(38,39)40/h5-14,17-18H,15-16,19-20H2,1-4H3,(H,41,44)
InChIKeyRDUILEDFJSDVRL-UHFFFAOYSA-N
XLogP8.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.68
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54484303
N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70311573
N-[2-[2-(diethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 23296192
N-[2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54017716
2,2,5,7-tetramethyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-3H-indene-4-carboxamide
CID 2803227
N-[2-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54565598
N-[2-[(2-tert-butylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54233516
N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139944370
N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 23296203
N-[2-(2-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139944375
N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54212965
N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 24657539

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[2-(2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 54261442) is N-[2-(2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[2-(2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[2-(2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is Cc1cc(C)c2c(c1C(=O)N1CCc3cc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3C1)CC(C)(C)C2=O.
What is the InChIKey of N-[2-(2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is RDUILEDFJSDVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F3N2O3/c1-21-17-22(2)32(30-19-36(3,4)33(43)31(21)30)35(45)42-16-15-24-18-27(14-11-25(24)20-42)41-34(44)29-8-6-5-7-28(29)23-9-12-26(13-10-23)37(38,39)40/h5-14,17-18H,15-16,19-20H2,1-4H3,(H,41,44).
What are the key properties of N-[2-(2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[2-(2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 610.68 g/mol, XLogP of 8.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54261442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).