tert-butyl 2-[4-[[2-methoxyethyl-[2-oxo-2-[4-propan-2-yl-2-(trifluoromethyl)anilino]ethyl]amino]methyl]phenoxy]-2-methylpropanoate

C30H41F3N2O5 — CID 22708262

IUPACtert-butyl 2-[4-[[2-methoxyethyl-[2-oxo-2-[4-propan-2-yl-2-(trifluoromethyl)anilino]ethyl]amino]methyl]phenoxy]-2-methylpropanoate
SMILESCOCCN(CC(=O)Nc1ccc(C(C)C)cc1C(F)(F)F)Cc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H41F3N2O5/c1-20(2)22-11-14-25(24(17-22)30(31,32)33)34-26(36)19-35(15-16-38-8)18-21-9-12-23(13-10-21)39-29(6,7)27(37)40-28(3,4)5/h9-14,17,20H,15-16,18-19H2,1-8H3,(H,34,36)
InChIKeyCYXDEVFCDZCCCZ-UHFFFAOYSA-N
MW566.66 g/mol
LogP6.41
Rot. Bonds12

About tert-butyl 2-[4-[[2-methoxyethyl-[2-oxo-2-[4-propan-2-yl-2-(trifluoromethyl)anilino]ethyl]amino]methyl]phenoxy]-2-methylpropanoate

tert-butyl 2-[4-[[2-methoxyethyl-[2-oxo-2-[4-propan-2-yl-2-(trifluoromethyl)anilino]ethyl]amino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 22708262) has the molecular formula C30H41F3N2O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-methoxyethyl-[2-oxo-2-[4-propan-2-yl-2-(trifluoromethyl)anilino]ethyl]amino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-methoxyethyl-[2-oxo-2-[4-propan-2-yl-2-(trifluoromethyl)anilino]ethyl]amino]methyl]phenoxy]-2-methylpropanoate
PubChem CID22708262
Molecular FormulaC30H41F3N2O5
Molecular Weight566.66 g/mol
Exact Mass566.30
IUPAC Nametert-butyl 2-[4-[[2-methoxyethyl-[2-oxo-2-[4-propan-2-yl-2-(trifluoromethyl)anilino]ethyl]amino]methyl]phenoxy]-2-methylpropanoate
SMILESCOCCN(CC(=O)Nc1ccc(C(C)C)cc1C(F)(F)F)Cc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H41F3N2O5/c1-20(2)22-11-14-25(24(17-22)30(31,32)33)34-26(36)19-35(15-16-38-8)18-21-9-12-23(13-10-21)39-29(6,7)27(37)40-28(3,4)5/h9-14,17,20H,15-16,18-19H2,1-8H3,(H,34,36)
InChIKeyCYXDEVFCDZCCCZ-UHFFFAOYSA-N
XLogP6.41
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[4-[[2-methoxyethyl-[2-[4-naphthalen-1-yloxy-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 22708265
tert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate
CID 22708282
2-[ethyl-[(4-propan-2-ylphenyl)methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 26514549
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 27197689
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-[2-(4-chlorophenoxy)ethyl-methylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 46801872
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
2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid
CID 22708182
N-(2-amino-4-methoxyphenyl)-2-[ethyl(2-methoxyethyl)amino]acetamide
CID 61444830
2-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24506960
tert-butyl 2-methyl-2-[4-[3-oxo-3-(propylamino)propyl]phenoxy]propanoate
CID 18766558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-methoxyethyl-[2-oxo-2-[4-propan-2-yl-2-(trifluoromethyl)anilino]ethyl]amino]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[[2-methoxyethyl-[2-oxo-2-[4-propan-2-yl-2-(trifluoromethyl)anilino]ethyl]amino]methyl]phenoxy]-2-methylpropanoate (CID 22708262) is tert-butyl 2-[4-[[2-methoxyethyl-[2-oxo-2-[4-propan-2-yl-2-(trifluoromethyl)anilino]ethyl]amino]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-methoxyethyl-[2-oxo-2-[4-propan-2-yl-2-(trifluoromethyl)anilino]ethyl]amino]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[[2-methoxyethyl-[2-oxo-2-[4-propan-2-yl-2-(trifluoromethyl)anilino]ethyl]amino]methyl]phenoxy]-2-methylpropanoate is COCCN(CC(=O)Nc1ccc(C(C)C)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-oxo-2-[4-propan-2-yl-2-(trifluoromethyl)anilino]ethyl]amino]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is CYXDEVFCDZCCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N2O5/c1-20(2)22-11-14-25(24(17-22)30(31,32)33)34-26(36)19-35(15-16-38-8)18-21-9-12-23(13-10-21)39-29(6,7)27(37)40-28(3,4)5/h9-14,17,20H,15-16,18-19H2,1-8H3,(H,34,36).
What are the key properties of tert-butyl 2-[4-[[2-methoxyethyl-[2-oxo-2-[4-propan-2-yl-2-(trifluoromethyl)anilino]ethyl]amino]methyl]phenoxy]-2-methylpropanoate?
tert-butyl 2-[4-[[2-methoxyethyl-[2-oxo-2-[4-propan-2-yl-2-(trifluoromethyl)anilino]ethyl]amino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 566.66 g/mol, XLogP of 6.41, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-methoxyethyl-[2-oxo-2-[4-propan-2-yl-2-(trifluoromethyl)anilino]ethyl]amino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 22708262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).