N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C36H29F3N2O2 — CID 54212965

IUPACN-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc2c(c1)CCN(Cc1cccc(Oc3ccccc3)c1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C36H29F3N2O2/c37-36(38,39)29-16-13-26(14-17-29)33-11-4-5-12-34(33)35(42)40-30-18-15-28-24-41(20-19-27(28)22-30)23-25-7-6-10-32(21-25)43-31-8-2-1-3-9-31/h1-18,21-22H,19-20,23-24H2,(H,40,42)
InChIKeyPXEYTBVMOVYLGD-UHFFFAOYSA-N
MW578.63 g/mol
LogP8.98
Rot. Bonds7

About N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 54212965) has the molecular formula C36H29F3N2O2 and a molecular weight of 578.63 g/mol. Its IUPAC name is N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID54212965
Molecular FormulaC36H29F3N2O2
Molecular Weight578.63 g/mol
Exact Mass578.22
IUPAC NameN-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc2c(c1)CCN(Cc1cccc(Oc3ccccc3)c1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C36H29F3N2O2/c37-36(38,39)29-16-13-26(14-17-29)33-11-4-5-12-34(33)35(42)40-30-18-15-28-24-41(20-19-27(28)22-30)23-25-7-6-10-32(21-25)43-31-8-2-1-3-9-31/h1-18,21-22H,19-20,23-24H2,(H,40,42)
InChIKeyPXEYTBVMOVYLGD-UHFFFAOYSA-N
XLogP8.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54565598
N-[2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54017716
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-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139944375
N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70311573
N-[2-[(2-tert-butylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54233516
N-[2-[2-(diethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 23296192
N-[2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 86754924
N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 23296203
[2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67594535
[2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 67593589
N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide
CID 161065421

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 54212965) is N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc2c(c1)CCN(Cc1cccc(Oc3ccccc3)c1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PXEYTBVMOVYLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3N2O2/c37-36(38,39)29-16-13-26(14-17-29)33-11-4-5-12-34(33)35(42)40-30-18-15-28-24-41(20-19-27(28)22-30)23-25-7-6-10-32(21-25)43-31-8-2-1-3-9-31/h1-18,21-22H,19-20,23-24H2,(H,40,42).
What are the key properties of N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 578.63 g/mol, XLogP of 8.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54212965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).