N,N-dimethyl-4-[5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[2-[4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]benzamide

C50H50F3N5O6S2 — CID 91023117

IUPACN,N-dimethyl-4-[5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[2-[4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2cc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)ccc2CCc2ccc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C50H50F3N5O6S2/c1-56(2)49(59)37-15-13-33(14-16-37)45-29-40(54-47-9-5-7-38-31-57(65(3,60)61)27-25-43(38)47)21-17-34(45)11-12-35-18-22-41(30-46(35)36-19-23-42(24-20-36)64-50(51,52)53)55-48-10-6-8-39-32-58(66(4,62)63)28-26-44(39)48/h5-10,13-24,29-30,54-55H,11-12,25-28,31-32H2,1-4H3
InChIKeyODDAJSQIAROVGA-UHFFFAOYSA-N
MW938.11 g/mol
LogP9.53
Rot. Bonds13

About N,N-dimethyl-4-[5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[2-[4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]benzamide

N,N-dimethyl-4-[5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[2-[4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]benzamide (PubChem CID 91023117) has the molecular formula C50H50F3N5O6S2 and a molecular weight of 938.11 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[2-[4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[2-[4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]benzamide
PubChem CID91023117
Molecular FormulaC50H50F3N5O6S2
Molecular Weight938.11 g/mol
Exact Mass937.32
IUPAC NameN,N-dimethyl-4-[5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[2-[4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]benzamide
SMILESCN(C)C(=O)c1ccc(-c2cc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)ccc2CCc2ccc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C50H50F3N5O6S2/c1-56(2)49(59)37-15-13-33(14-16-37)45-29-40(54-47-9-5-7-38-31-57(65(3,60)61)27-25-43(38)47)21-17-34(45)11-12-35-18-22-41(30-46(35)36-19-23-42(24-20-36)64-50(51,52)53)55-48-10-6-8-39-32-58(66(4,62)63)28-26-44(39)48/h5-10,13-24,29-30,54-55H,11-12,25-28,31-32H2,1-4H3
InChIKeyODDAJSQIAROVGA-UHFFFAOYSA-N
XLogP9.53
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.11
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N,N-dimethyl-4-[5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[2-[4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[2-[4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]benzamide?
The IUPAC name of N,N-dimethyl-4-[5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[2-[4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]benzamide (CID 91023117) is N,N-dimethyl-4-[5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[2-[4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[2-[4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[2-[4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]benzamide is CN(C)C(=O)c1ccc(-c2cc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)ccc2CCc2ccc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)cc2-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[2-[4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]benzamide?
The InChIKey is ODDAJSQIAROVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50F3N5O6S2/c1-56(2)49(59)37-15-13-33(14-16-37)45-29-40(54-47-9-5-7-38-31-57(65(3,60)61)27-25-43(38)47)21-17-34(45)11-12-35-18-22-41(30-46(35)36-19-23-42(24-20-36)64-50(51,52)53)55-48-10-6-8-39-32-58(66(4,62)63)28-26-44(39)48/h5-10,13-24,29-30,54-55H,11-12,25-28,31-32H2,1-4H3.
What are the key properties of N,N-dimethyl-4-[5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[2-[4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]benzamide?
N,N-dimethyl-4-[5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[2-[4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]benzamide has a molecular weight of 938.11 g/mol, XLogP of 9.53, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[2-[4-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-2-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]phenyl]benzamide is sourced from PubChem (CID 91023117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).