2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-ethylamino]acetic acid

C28H27F6NO3 — CID 19046455

IUPAC2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27F6NO3/c1-2-35(16-25(36)37)24(26(20-9-5-3-6-10-20)21-11-7-4-8-12-21)18-38-17-19-13-22(27(29,30)31)15-23(14-19)28(32,33)34/h3-15,24,26H,2,16-18H2,1H3,(H,36,37)
InChIKeyANWNGONTAXUPAC-UHFFFAOYSA-N
MW539.52 g/mol
LogP6.85
Rot. Bonds11

About 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-ethylamino]acetic acid

2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-ethylamino]acetic acid (PubChem CID 19046455) has the molecular formula C28H27F6NO3 and a molecular weight of 539.52 g/mol. Its IUPAC name is 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-ethylamino]acetic acid
PubChem CID19046455
Molecular FormulaC28H27F6NO3
Molecular Weight539.52 g/mol
Exact Mass539.19
IUPAC Name2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H27F6NO3/c1-2-35(16-25(36)37)24(26(20-9-5-3-6-10-20)21-11-7-4-8-12-21)18-38-17-19-13-22(27(29,30)31)15-23(14-19)28(32,33)34/h3-15,24,26H,2,16-18H2,1H3,(H,36,37)
InChIKeyANWNGONTAXUPAC-UHFFFAOYSA-N
XLogP6.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-ethylamino]acetic acid (CID 19046455) is 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-ethylamino]acetic acid is CCN(CC(=O)O)C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-ethylamino]acetic acid?
The InChIKey is ANWNGONTAXUPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6NO3/c1-2-35(16-25(36)37)24(26(20-9-5-3-6-10-20)21-11-7-4-8-12-21)18-38-17-19-13-22(27(29,30)31)15-23(14-19)28(32,33)34/h3-15,24,26H,2,16-18H2,1H3,(H,36,37).
What are the key properties of 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-ethylamino]acetic acid?
2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-ethylamino]acetic acid has a molecular weight of 539.52 g/mol, XLogP of 6.85, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-ethylamino]acetic acid is sourced from PubChem (CID 19046455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).