2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid

C20H20F3NO4 — CID 51347705

IUPAC2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1c1ccc(OCc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO4/c21-20(22,23)28-18-6-2-1-4-14(18)13-27-17-9-7-15(8-10-17)24-11-3-5-16(24)12-19(25)26/h1-2,4,6-10,16H,3,5,11-13H2,(H,25,26)
InChIKeyFRXAMWWTJGQOOF-UHFFFAOYSA-N
MW395.38 g/mol
LogP4.61
Rot. Bonds7

About 2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid

2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 51347705) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is 2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID51347705
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1c1ccc(OCc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO4/c21-20(22,23)28-18-6-2-1-4-14(18)13-27-17-9-7-15(8-10-17)24-11-3-5-16(24)12-19(25)26/h1-2,4,6-10,16H,3,5,11-13H2,(H,25,26)
InChIKeyFRXAMWWTJGQOOF-UHFFFAOYSA-N
XLogP4.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid (CID 51347705) is 2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1c1ccc(OCc2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of 2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is FRXAMWWTJGQOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4/c21-20(22,23)28-18-6-2-1-4-14(18)13-27-17-9-7-15(8-10-17)24-11-3-5-16(24)12-19(25)26/h1-2,4,6-10,16H,3,5,11-13H2,(H,25,26).
What are the key properties of 2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 395.38 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 51347705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).