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

C28H25F6NO5 — CID 19046460

IUPAC2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25F6NO5/c29-27(30,31)21-11-18(12-22(13-21)28(32,33)34)16-40-17-23(35(14-24(36)37)15-25(38)39)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-13,23,26H,14-17H2,(H,36,37)(H,38,39)
InChIKeyZQONVVXKEIAUTK-UHFFFAOYSA-N
MW569.50 g/mol
LogP5.91
Rot. Bonds12

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

2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-(carboxymethyl)amino]acetic acid (PubChem CID 19046460) has the molecular formula C28H25F6NO5 and a molecular weight of 569.50 g/mol. Its IUPAC name is 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-(carboxymethyl)amino]acetic acid
PubChem CID19046460
Molecular FormulaC28H25F6NO5
Molecular Weight569.50 g/mol
Exact Mass569.16
IUPAC Name2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25F6NO5/c29-27(30,31)21-11-18(12-22(13-21)28(32,33)34)16-40-17-23(35(14-24(36)37)15-25(38)39)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-13,23,26H,14-17H2,(H,36,37)(H,38,39)
InChIKeyZQONVVXKEIAUTK-UHFFFAOYSA-N
XLogP5.91
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.50
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-(carboxymethyl)amino]acetic acid (CID 19046460) is 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-(carboxymethyl)amino]acetic acid is O=C(O)CN(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]-(carboxymethyl)amino]acetic acid?
The InChIKey is ZQONVVXKEIAUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F6NO5/c29-27(30,31)21-11-18(12-22(13-21)28(32,33)34)16-40-17-23(35(14-24(36)37)15-25(38)39)26(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-13,23,26H,14-17H2,(H,36,37)(H,38,39).
What are the key properties of 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-(carboxymethyl)amino]acetic acid?
2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-(carboxymethyl)amino]acetic acid has a molecular weight of 569.50 g/mol, XLogP of 5.91, 12 rotatable bonds, 2 hydrogen bond donors, and 4 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]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 19046460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).