2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methoxy-1-oxo-3H-isoindol-4-yl]oxy]-5-[[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-methylamino]methyl]-3H-isoindol-1-one

C51H36Cl3F9N4O7 — CID 166875934

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methoxy-1-oxo-3H-isoindol-4-yl]oxy]-5-[[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-methylamino]methyl]-3H-isoindol-1-one
SMILESCOc1ccc(Oc2cc(CN(C)CCOc3cccc4c3C(=O)N(Cc3ccc(Cl)c(C(F)(F)F)c3)C4O)cc3c2C(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C3)c2c1C(=O)N(c1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C51H36Cl3F9N4O7/c1-64(14-15-73-40-5-3-4-30-43(40)48(71)67(45(30)68)22-25-6-9-35(52)32(17-25)49(55,56)57)21-26-16-27-23-65(28-7-10-36(53)33(19-28)50(58,59)60)46(69)42(27)41(18-26)74-38-12-13-39(72-2)44-31(38)24-66(47(44)70)29-8-11-37(54)34(20-29)51(61,62)63/h3-13,16-20,45,68H,14-15,21-24H2,1-2H3
InChIKeyVDMPYDVEIOWJQS-UHFFFAOYSA-N
MW1094.21 g/mol
LogP12.98
Rot. Bonds13

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methoxy-1-oxo-3H-isoindol-4-yl]oxy]-5-[[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-methylamino]methyl]-3H-isoindol-1-one

2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methoxy-1-oxo-3H-isoindol-4-yl]oxy]-5-[[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-methylamino]methyl]-3H-isoindol-1-one (PubChem CID 166875934) has the molecular formula C51H36Cl3F9N4O7 and a molecular weight of 1094.21 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methoxy-1-oxo-3H-isoindol-4-yl]oxy]-5-[[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-methylamino]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methoxy-1-oxo-3H-isoindol-4-yl]oxy]-5-[[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-methylamino]methyl]-3H-isoindol-1-one
PubChem CID166875934
Molecular FormulaC51H36Cl3F9N4O7
Molecular Weight1094.21 g/mol
Exact Mass1092.15
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methoxy-1-oxo-3H-isoindol-4-yl]oxy]-5-[[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-methylamino]methyl]-3H-isoindol-1-one
SMILESCOc1ccc(Oc2cc(CN(C)CCOc3cccc4c3C(=O)N(Cc3ccc(Cl)c(C(F)(F)F)c3)C4O)cc3c2C(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C3)c2c1C(=O)N(c1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C51H36Cl3F9N4O7/c1-64(14-15-73-40-5-3-4-30-43(40)48(71)67(45(30)68)22-25-6-9-35(52)32(17-25)49(55,56)57)21-26-16-27-23-65(28-7-10-36(53)33(19-28)50(58,59)60)46(69)42(27)41(18-26)74-38-12-13-39(72-2)44-31(38)24-66(47(44)70)29-8-11-37(54)34(20-29)51(61,62)63/h3-13,16-20,45,68H,14-15,21-24H2,1-2H3
InChIKeyVDMPYDVEIOWJQS-UHFFFAOYSA-N
XLogP12.98
TPSA112.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.21
LogP ≤ 512.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methoxy-1-oxo-3H-isoindol-4-yl]oxy]-5-[[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-methylamino]methyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methoxy-1-oxo-3H-isoindol-4-yl]oxy]-5-[[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-methylamino]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methoxy-1-oxo-3H-isoindol-4-yl]oxy]-5-[[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-methylamino]methyl]-3H-isoindol-1-one (CID 166875934) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methoxy-1-oxo-3H-isoindol-4-yl]oxy]-5-[[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-methylamino]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methoxy-1-oxo-3H-isoindol-4-yl]oxy]-5-[[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-methylamino]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methoxy-1-oxo-3H-isoindol-4-yl]oxy]-5-[[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-methylamino]methyl]-3H-isoindol-1-one is COc1ccc(Oc2cc(CN(C)CCOc3cccc4c3C(=O)N(Cc3ccc(Cl)c(C(F)(F)F)c3)C4O)cc3c2C(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C3)c2c1C(=O)N(c1ccc(Cl)c(C(F)(F)F)c1)C2.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methoxy-1-oxo-3H-isoindol-4-yl]oxy]-5-[[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-methylamino]methyl]-3H-isoindol-1-one?
The InChIKey is VDMPYDVEIOWJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36Cl3F9N4O7/c1-64(14-15-73-40-5-3-4-30-43(40)48(71)67(45(30)68)22-25-6-9-35(52)32(17-25)49(55,56)57)21-26-16-27-23-65(28-7-10-36(53)33(19-28)50(58,59)60)46(69)42(27)41(18-26)74-38-12-13-39(72-2)44-31(38)24-66(47(44)70)29-8-11-37(54)34(20-29)51(61,62)63/h3-13,16-20,45,68H,14-15,21-24H2,1-2H3.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methoxy-1-oxo-3H-isoindol-4-yl]oxy]-5-[[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-methylamino]methyl]-3H-isoindol-1-one?
2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methoxy-1-oxo-3H-isoindol-4-yl]oxy]-5-[[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-methylamino]methyl]-3H-isoindol-1-one has a molecular weight of 1094.21 g/mol, XLogP of 12.98, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-7-methoxy-1-oxo-3H-isoindol-4-yl]oxy]-5-[[2-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]ethyl-methylamino]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 166875934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).