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

C34H33F3N2OS — CID 54233516

IUPACN-[2-[(2-tert-butylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)(C)Sc1ccccc1CN1CCc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2C1
InChIInChI=1S/C34H33F3N2OS/c1-33(2,3)41-31-11-7-4-8-26(31)22-39-19-18-24-20-28(17-14-25(24)21-39)38-32(40)30-10-6-5-9-29(30)23-12-15-27(16-13-23)34(35,36)37/h4-17,20H,18-19,21-22H2,1-3H3,(H,38,40)
InChIKeyQKXYQEXAFZBLHF-UHFFFAOYSA-N
MW574.71 g/mol
LogP9.07
Rot. Bonds6

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

N-[2-[(2-tert-butylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 54233516) has the molecular formula C34H33F3N2OS and a molecular weight of 574.71 g/mol. Its IUPAC name is N-[2-[(2-tert-butylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2-tert-butylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID54233516
Molecular FormulaC34H33F3N2OS
Molecular Weight574.71 g/mol
Exact Mass574.23
IUPAC NameN-[2-[(2-tert-butylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCC(C)(C)Sc1ccccc1CN1CCc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2C1
InChIInChI=1S/C34H33F3N2OS/c1-33(2,3)41-31-11-7-4-8-26(31)22-39-19-18-24-20-28(17-14-25(24)21-39)38-32(40)30-10-6-5-9-29(30)23-12-15-27(16-13-23)34(35,36)37/h4-17,20H,18-19,21-22H2,1-3H3,(H,38,40)
InChIKeyQKXYQEXAFZBLHF-UHFFFAOYSA-N
XLogP9.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 59.07
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-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70311573
N-[2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54017716
N-[2-[2-(diethylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 23296192
N-[2-[(3-phenoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 54212965
N-[2-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 23296203
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-[(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-phenylethyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139944375
N-[2-(2-chloro-2-phenylacetyl)-1,3-dihydroisoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139944370
N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide
CID 161065421
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-tert-butylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[2-[(2-tert-butylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 54233516) is N-[2-[(2-tert-butylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[2-[(2-tert-butylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[2-[(2-tert-butylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is CC(C)(C)Sc1ccccc1CN1CCc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2C1.
What is the InChIKey of N-[2-[(2-tert-butylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QKXYQEXAFZBLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N2OS/c1-33(2,3)41-31-11-7-4-8-26(31)22-39-19-18-24-20-28(17-14-25(24)21-39)38-32(40)30-10-6-5-9-29(30)23-12-15-27(16-13-23)34(35,36)37/h4-17,20H,18-19,21-22H2,1-3H3,(H,38,40).
What are the key properties of N-[2-[(2-tert-butylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[2-[(2-tert-butylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 574.71 g/mol, XLogP of 9.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-tert-butylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 54233516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).