tert-butyl 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate

C24H26F3NO4 — CID 11496093

IUPACtert-butyl 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate
SMILESCN(C(=O)C1CC1)c1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H26F3NO4/c1-23(2,3)32-22(30)20-13-17(24(25,26)27)8-7-16(20)14-31-19-11-9-18(10-12-19)28(4)21(29)15-5-6-15/h7-13,15H,5-6,14H2,1-4H3
InChIKeyFGQCTAREFFVSLJ-UHFFFAOYSA-N
MW449.47 g/mol
LogP5.61
Rot. Bonds6

About tert-butyl 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate

tert-butyl 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate (PubChem CID 11496093) has the molecular formula C24H26F3NO4 and a molecular weight of 449.47 g/mol. Its IUPAC name is tert-butyl 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate
PubChem CID11496093
Molecular FormulaC24H26F3NO4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Nametert-butyl 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate
SMILESCN(C(=O)C1CC1)c1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H26F3NO4/c1-23(2,3)32-22(30)20-13-17(24(25,26)27)8-7-16(20)14-31-19-11-9-18(10-12-19)28(4)21(29)15-5-6-15/h7-13,15H,5-6,14H2,1-4H3
InChIKeyFGQCTAREFFVSLJ-UHFFFAOYSA-N
XLogP5.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate (CID 11496093) is tert-butyl 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate is CN(C(=O)C1CC1)c1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate?
The InChIKey is FGQCTAREFFVSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO4/c1-23(2,3)32-22(30)20-13-17(24(25,26)27)8-7-16(20)14-31-19-11-9-18(10-12-19)28(4)21(29)15-5-6-15/h7-13,15H,5-6,14H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate?
tert-butyl 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate has a molecular weight of 449.47 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 11496093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).