[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]azanide;1-phenyl-4-(trifluoromethyl)benzene;2-[4-(trifluoromethyl)phenyl]benzoic acid

C40H33F6N4O2- — CID 158832382

IUPAC[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]azanide;1-phenyl-4-(trifluoromethyl)benzene;2-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESFC(F)(F)c1ccc(-c2ccccc2)cc1.O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1.[NH-]c1ccc2c(c1)CCN(Cc1ncc[nH]1)C2
InChIInChI=1S/C14H9F3O2.C13H9F3.C13H15N4/c15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19;14-13(15,16)12-8-6-11(7-9-12)10-4-2-1-3-5-10;14-12-2-1-11-8-17(6-3-10(11)7-12)9-13-15-4-5-16-13/h1-8H,(H,18,19);1-9H;1-2,4-5,7,14H,3,6,8-9H2,(H,15,16)/q;;-1
InChIKeyIXFBCAAUIPBNDA-UHFFFAOYSA-N
MW715.72 g/mol
LogP11.09
Rot. Bonds5

About [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]azanide;1-phenyl-4-(trifluoromethyl)benzene;2-[4-(trifluoromethyl)phenyl]benzoic acid

[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]azanide;1-phenyl-4-(trifluoromethyl)benzene;2-[4-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 158832382) has the molecular formula C40H33F6N4O2- and a molecular weight of 715.72 g/mol. Its IUPAC name is [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]azanide;1-phenyl-4-(trifluoromethyl)benzene;2-[4-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]azanide;1-phenyl-4-(trifluoromethyl)benzene;2-[4-(trifluoromethyl)phenyl]benzoic acid
PubChem CID158832382
Molecular FormulaC40H33F6N4O2-
Molecular Weight715.72 g/mol
Exact Mass715.25
IUPAC Name[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]azanide;1-phenyl-4-(trifluoromethyl)benzene;2-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESFC(F)(F)c1ccc(-c2ccccc2)cc1.O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1.[NH-]c1ccc2c(c1)CCN(Cc1ncc[nH]1)C2
InChIInChI=1S/C14H9F3O2.C13H9F3.C13H15N4/c15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19;14-13(15,16)12-8-6-11(7-9-12)10-4-2-1-3-5-10;14-12-2-1-11-8-17(6-3-10(11)7-12)9-13-15-4-5-16-13/h1-8H,(H,18,19);1-9H;1-2,4-5,7,14H,3,6,8-9H2,(H,15,16)/q;;-1
InChIKeyIXFBCAAUIPBNDA-UHFFFAOYSA-N
XLogP11.09
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.72
LogP ≤ 511.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594404
N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide
CID 161065421
2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine;2-[4-(trifluoromethyl)phenyl]benzoic acid
CID 162621342
N-[2-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide;2-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride
CID 172770669
[2-[2-(4-phenylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67595151
[2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594535
2-benzyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 171930822
N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 23296203
N-[2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54017716
N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54212965
[2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67593589
N-[2-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54565598

Frequently Asked Questions

What is the IUPAC name of [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]azanide;1-phenyl-4-(trifluoromethyl)benzene;2-[4-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]azanide;1-phenyl-4-(trifluoromethyl)benzene;2-[4-(trifluoromethyl)phenyl]benzoic acid (CID 158832382) is [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]azanide;1-phenyl-4-(trifluoromethyl)benzene;2-[4-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]azanide;1-phenyl-4-(trifluoromethyl)benzene;2-[4-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]azanide;1-phenyl-4-(trifluoromethyl)benzene;2-[4-(trifluoromethyl)phenyl]benzoic acid is FC(F)(F)c1ccc(-c2ccccc2)cc1.O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1.[NH-]c1ccc2c(c1)CCN(Cc1ncc[nH]1)C2.
What is the InChIKey of [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]azanide;1-phenyl-4-(trifluoromethyl)benzene;2-[4-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is IXFBCAAUIPBNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O2.C13H9F3.C13H15N4/c15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19;14-13(15,16)12-8-6-11(7-9-12)10-4-2-1-3-5-10;14-12-2-1-11-8-17(6-3-10(11)7-12)9-13-15-4-5-16-13/h1-8H,(H,18,19);1-9H;1-2,4-5,7,14H,3,6,8-9H2,(H,15,16)/q;;-1.
What are the key properties of [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]azanide;1-phenyl-4-(trifluoromethyl)benzene;2-[4-(trifluoromethyl)phenyl]benzoic acid?
[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]azanide;1-phenyl-4-(trifluoromethyl)benzene;2-[4-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 715.72 g/mol, XLogP of 11.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]azanide;1-phenyl-4-(trifluoromethyl)benzene;2-[4-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 158832382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).