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

C27H25F6NO3 — CID 19046445

IUPAC2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]amino]propanoic acid
SMILESCC(NC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C27H25F6NO3/c1-17(25(35)36)34-23(24(19-8-4-2-5-9-19)20-10-6-3-7-11-20)16-37-15-18-12-21(26(28,29)30)14-22(13-18)27(31,32)33/h2-14,17,23-24,34H,15-16H2,1H3,(H,35,36)
InChIKeyQEETZLGUKHQSRL-UHFFFAOYSA-N
MW525.49 g/mol
LogP6.50
Rot. Bonds10

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

2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]amino]propanoic acid (PubChem CID 19046445) has the molecular formula C27H25F6NO3 and a molecular weight of 525.49 g/mol. Its IUPAC name is 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]amino]propanoic acid
PubChem CID19046445
Molecular FormulaC27H25F6NO3
Molecular Weight525.49 g/mol
Exact Mass525.17
IUPAC Name2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]amino]propanoic acid
SMILESCC(NC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C27H25F6NO3/c1-17(25(35)36)34-23(24(19-8-4-2-5-9-19)20-10-6-3-7-11-20)16-37-15-18-12-21(26(28,29)30)14-22(13-18)27(31,32)33/h2-14,17,23-24,34H,15-16H2,1H3,(H,35,36)
InChIKeyQEETZLGUKHQSRL-UHFFFAOYSA-N
XLogP6.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 56.50
H-Bond Donors ≤ 52
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]amino]propanoic acid?
The IUPAC name of 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]amino]propanoic acid (CID 19046445) is 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]amino]propanoic acid?
The canonical SMILES for 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]amino]propanoic acid is CC(NC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]amino]propanoic acid?
The InChIKey is QEETZLGUKHQSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6NO3/c1-17(25(35)36)34-23(24(19-8-4-2-5-9-19)20-10-6-3-7-11-20)16-37-15-18-12-21(26(28,29)30)14-22(13-18)27(31,32)33/h2-14,17,23-24,34H,15-16H2,1H3,(H,35,36).
What are the key properties of 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]amino]propanoic acid?
2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]amino]propanoic acid has a molecular weight of 525.49 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 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]amino]propanoic acid is sourced from PubChem (CID 19046445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).