tert-butyl 2-[4-[[2-methoxyethyl-[2-[4-naphthalen-1-yloxy-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoate

C37H41F3N2O6 — CID 22708265

IUPACtert-butyl 2-[4-[[2-methoxyethyl-[2-[4-naphthalen-1-yloxy-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoate
SMILESCOCCN(CC(=O)Nc1ccc(Oc2cccc3ccccc23)cc1C(F)(F)F)Cc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H41F3N2O6/c1-35(2,3)48-34(44)36(4,5)47-27-16-14-25(15-17-27)23-42(20-21-45-6)24-33(43)41-31-19-18-28(22-30(31)37(38,39)40)46-32-13-9-11-26-10-7-8-12-29(26)32/h7-19,22H,20-21,23-24H2,1-6H3,(H,41,43)
InChIKeyPYRWDRWCVMJZAM-UHFFFAOYSA-N
MW666.74 g/mol
LogP8.24
Rot. Bonds13

About tert-butyl 2-[4-[[2-methoxyethyl-[2-[4-naphthalen-1-yloxy-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoate

tert-butyl 2-[4-[[2-methoxyethyl-[2-[4-naphthalen-1-yloxy-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 22708265) has the molecular formula C37H41F3N2O6 and a molecular weight of 666.74 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-methoxyethyl-[2-[4-naphthalen-1-yloxy-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-methoxyethyl-[2-[4-naphthalen-1-yloxy-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoate
PubChem CID22708265
Molecular FormulaC37H41F3N2O6
Molecular Weight666.74 g/mol
Exact Mass666.29
IUPAC Nametert-butyl 2-[4-[[2-methoxyethyl-[2-[4-naphthalen-1-yloxy-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoate
SMILESCOCCN(CC(=O)Nc1ccc(Oc2cccc3ccccc23)cc1C(F)(F)F)Cc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H41F3N2O6/c1-35(2,3)48-34(44)36(4,5)47-27-16-14-25(15-17-27)23-42(20-21-45-6)24-33(43)41-31-19-18-28(22-30(31)37(38,39)40)46-32-13-9-11-26-10-7-8-12-29(26)32/h7-19,22H,20-21,23-24H2,1-6H3,(H,41,43)
InChIKeyPYRWDRWCVMJZAM-UHFFFAOYSA-N
XLogP8.24
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.74
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[4-[[2-methoxyethyl-[2-[4-naphthalen-1-yloxy-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoate with MolForge

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Related Compounds

tert-butyl 2-[4-[[2-methoxyethyl-[2-oxo-2-[4-propan-2-yl-2-(trifluoromethyl)anilino]ethyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 22708262
tert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate
CID 22708282
tert-butyl 2-[4-[[2-methoxyethyl(2-oxoethyl)amino]methyl]phenoxy]-2-methylpropanoate
CID 142133055
2-[(4-methoxyphenyl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4883947
2-[4-[[benzyl-[2-(2,4-dimethylanilino)-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 46890332
2-[benzyl(2-methoxyethyl)amino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 17415318
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 27197689
2-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24506960
2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8924997
2-[4-[[[2-[[(2Z,4E)-4,6-dichlorohexa-2,4-dienyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid
CID 142133043
2-[acetyl(2-methoxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 113159931
2-[ethyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(3-methoxyphenyl)acetamide
CID 9030983

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-methoxyethyl-[2-[4-naphthalen-1-yloxy-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[[2-methoxyethyl-[2-[4-naphthalen-1-yloxy-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoate (CID 22708265) is tert-butyl 2-[4-[[2-methoxyethyl-[2-[4-naphthalen-1-yloxy-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-methoxyethyl-[2-[4-naphthalen-1-yloxy-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[[2-methoxyethyl-[2-[4-naphthalen-1-yloxy-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoate is COCCN(CC(=O)Nc1ccc(Oc2cccc3ccccc23)cc1C(F)(F)F)Cc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2-methoxyethyl-[2-[4-naphthalen-1-yloxy-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is PYRWDRWCVMJZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3N2O6/c1-35(2,3)48-34(44)36(4,5)47-27-16-14-25(15-17-27)23-42(20-21-45-6)24-33(43)41-31-19-18-28(22-30(31)37(38,39)40)46-32-13-9-11-26-10-7-8-12-29(26)32/h7-19,22H,20-21,23-24H2,1-6H3,(H,41,43).
What are the key properties of tert-butyl 2-[4-[[2-methoxyethyl-[2-[4-naphthalen-1-yloxy-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoate?
tert-butyl 2-[4-[[2-methoxyethyl-[2-[4-naphthalen-1-yloxy-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 666.74 g/mol, XLogP of 8.24, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-methoxyethyl-[2-[4-naphthalen-1-yloxy-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 22708265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).