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

C27H25F6NO3 — CID 19046435

IUPAC2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25F6NO3/c1-34(15-24(35)36)23(25(19-8-4-2-5-9-19)20-10-6-3-7-11-20)17-37-16-18-12-21(26(28,29)30)14-22(13-18)27(31,32)33/h2-14,23,25H,15-17H2,1H3,(H,35,36)
InChIKeyGTTGMTAYRMGWIK-UHFFFAOYSA-N
MW525.49 g/mol
LogP6.46
Rot. Bonds10

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

2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid (PubChem CID 19046435) 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]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid
PubChem CID19046435
Molecular FormulaC27H25F6NO3
Molecular Weight525.49 g/mol
Exact Mass525.17
IUPAC Name2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25F6NO3/c1-34(15-24(35)36)23(25(19-8-4-2-5-9-19)20-10-6-3-7-11-20)17-37-16-18-12-21(26(28,29)30)14-22(13-18)27(31,32)33/h2-14,23,25H,15-17H2,1H3,(H,35,36)
InChIKeyGTTGMTAYRMGWIK-UHFFFAOYSA-N
XLogP6.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 56.46
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]-methylamino]acetic acid?
The IUPAC name of 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid (CID 19046435) is 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid is 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]-methylamino]acetic acid?
The InChIKey is GTTGMTAYRMGWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6NO3/c1-34(15-24(35)36)23(25(19-8-4-2-5-9-19)20-10-6-3-7-11-20)17-37-16-18-12-21(26(28,29)30)14-22(13-18)27(31,32)33/h2-14,23,25H,15-17H2,1H3,(H,35,36).
What are the key properties of 2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid?
2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid has a molecular weight of 525.49 g/mol, XLogP of 6.46, 10 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]-methylamino]acetic acid is sourced from PubChem (CID 19046435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).