methyl 2-amino-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate

C25H24F3NO3 — CID 122622717

IUPACmethyl 2-amino-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(COc3cccc(C(F)(F)F)c3)cc2)c(C(C)C)cc1N
InChIInChI=1S/C25H24F3NO3/c1-15(2)20-13-23(29)22(24(30)31-3)12-21(20)17-9-7-16(8-10-17)14-32-19-6-4-5-18(11-19)25(26,27)28/h4-13,15H,14,29H2,1-3H3
InChIKeyHGPHEEANUOBPQV-UHFFFAOYSA-N
MW443.47 g/mol
LogP6.44
Rot. Bonds6

About methyl 2-amino-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate

methyl 2-amino-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate (PubChem CID 122622717) has the molecular formula C25H24F3NO3 and a molecular weight of 443.47 g/mol. Its IUPAC name is methyl 2-amino-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
PubChem CID122622717
Molecular FormulaC25H24F3NO3
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Namemethyl 2-amino-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(COc3cccc(C(F)(F)F)c3)cc2)c(C(C)C)cc1N
InChIInChI=1S/C25H24F3NO3/c1-15(2)20-13-23(29)22(24(30)31-3)12-21(20)17-9-7-16(8-10-17)14-32-19-6-4-5-18(11-19)25(26,27)28/h4-13,15H,14,29H2,1-3H3
InChIKeyHGPHEEANUOBPQV-UHFFFAOYSA-N
XLogP6.44
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-amino-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate (CID 122622717) is methyl 2-amino-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-amino-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-amino-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate is COC(=O)c1cc(-c2ccc(COc3cccc(C(F)(F)F)c3)cc2)c(C(C)C)cc1N.
What is the InChIKey of methyl 2-amino-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate?
The InChIKey is HGPHEEANUOBPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO3/c1-15(2)20-13-23(29)22(24(30)31-3)12-21(20)17-9-7-16(8-10-17)14-32-19-6-4-5-18(11-19)25(26,27)28/h4-13,15H,14,29H2,1-3H3.
What are the key properties of methyl 2-amino-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate?
methyl 2-amino-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate has a molecular weight of 443.47 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate is sourced from PubChem (CID 122622717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).