methyl 4-[[[2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethyl]amino]methyl]benzoate

C33H32F3NO3 — CID 138489249

IUPACmethyl 4-[[[2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(OCc2ccc(CCc3ccc(C(F)(F)F)cc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C33H32F3NO3/c1-39-32(38)29-17-13-26(14-18-29)21-37-22-31(28-5-3-2-4-6-28)40-23-27-11-9-24(10-12-27)7-8-25-15-19-30(20-16-25)33(34,35)36/h2-6,9-20,31,37H,7-8,21-23H2,1H3
InChIKeyVZDMZWXMIDDTOE-UHFFFAOYSA-N
MW547.62 g/mol
LogP7.32
Rot. Bonds12

About methyl 4-[[[2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethyl]amino]methyl]benzoate

methyl 4-[[[2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethyl]amino]methyl]benzoate (PubChem CID 138489249) has the molecular formula C33H32F3NO3 and a molecular weight of 547.62 g/mol. Its IUPAC name is methyl 4-[[[2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethyl]amino]methyl]benzoate
PubChem CID138489249
Molecular FormulaC33H32F3NO3
Molecular Weight547.62 g/mol
Exact Mass547.23
IUPAC Namemethyl 4-[[[2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC(OCc2ccc(CCc3ccc(C(F)(F)F)cc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C33H32F3NO3/c1-39-32(38)29-17-13-26(14-18-29)21-37-22-31(28-5-3-2-4-6-28)40-23-27-11-9-24(10-12-27)7-8-25-15-19-30(20-16-25)33(34,35)36/h2-6,9-20,31,37H,7-8,21-23H2,1H3
InChIKeyVZDMZWXMIDDTOE-UHFFFAOYSA-N
XLogP7.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethyl]amino]methyl]benzoate (CID 138489249) is methyl 4-[[[2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethyl]amino]methyl]benzoate is COC(=O)c1ccc(CNCC(OCc2ccc(CCc3ccc(C(F)(F)F)cc3)cc2)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[[2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethyl]amino]methyl]benzoate?
The InChIKey is VZDMZWXMIDDTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3NO3/c1-39-32(38)29-17-13-26(14-18-29)21-37-22-31(28-5-3-2-4-6-28)40-23-27-11-9-24(10-12-27)7-8-25-15-19-30(20-16-25)33(34,35)36/h2-6,9-20,31,37H,7-8,21-23H2,1H3.
What are the key properties of methyl 4-[[[2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethyl]amino]methyl]benzoate?
methyl 4-[[[2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethyl]amino]methyl]benzoate has a molecular weight of 547.62 g/mol, XLogP of 7.32, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-phenyl-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]methoxy]ethyl]amino]methyl]benzoate is sourced from PubChem (CID 138489249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).