3-methoxy-3-[4-[[1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopropyl]methoxy]phenyl]propanoic acid

C21H22F3NO5 — CID 56592371

IUPAC3-methoxy-3-[4-[[1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopropyl]methoxy]phenyl]propanoic acid
SMILESCOC(CC(=O)O)c1ccc(OCC2(COc3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C21H22F3NO5/c1-28-17(10-19(26)27)14-2-5-16(6-3-14)29-12-20(8-9-20)13-30-18-7-4-15(11-25-18)21(22,23)24/h2-7,11,17H,8-10,12-13H2,1H3,(H,26,27)
InChIKeyPXLCOSTZLKJWAY-UHFFFAOYSA-N
MW425.40 g/mol
LogP4.50
Rot. Bonds10

About 3-methoxy-3-[4-[[1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopropyl]methoxy]phenyl]propanoic acid

3-methoxy-3-[4-[[1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopropyl]methoxy]phenyl]propanoic acid (PubChem CID 56592371) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is 3-methoxy-3-[4-[[1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopropyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-methoxy-3-[4-[[1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopropyl]methoxy]phenyl]propanoic acid
PubChem CID56592371
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Name3-methoxy-3-[4-[[1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopropyl]methoxy]phenyl]propanoic acid
SMILESCOC(CC(=O)O)c1ccc(OCC2(COc3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C21H22F3NO5/c1-28-17(10-19(26)27)14-2-5-16(6-3-14)29-12-20(8-9-20)13-30-18-7-4-15(11-25-18)21(22,23)24/h2-7,11,17H,8-10,12-13H2,1H3,(H,26,27)
InChIKeyPXLCOSTZLKJWAY-UHFFFAOYSA-N
XLogP4.50
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-[4-[[1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopropyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-methoxy-3-[4-[[1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopropyl]methoxy]phenyl]propanoic acid (CID 56592371) is 3-methoxy-3-[4-[[1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopropyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-methoxy-3-[4-[[1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopropyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-methoxy-3-[4-[[1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopropyl]methoxy]phenyl]propanoic acid is COC(CC(=O)O)c1ccc(OCC2(COc3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of 3-methoxy-3-[4-[[1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopropyl]methoxy]phenyl]propanoic acid?
The InChIKey is PXLCOSTZLKJWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5/c1-28-17(10-19(26)27)14-2-5-16(6-3-14)29-12-20(8-9-20)13-30-18-7-4-15(11-25-18)21(22,23)24/h2-7,11,17H,8-10,12-13H2,1H3,(H,26,27).
What are the key properties of 3-methoxy-3-[4-[[1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopropyl]methoxy]phenyl]propanoic acid?
3-methoxy-3-[4-[[1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopropyl]methoxy]phenyl]propanoic acid has a molecular weight of 425.40 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-[4-[[1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]cyclopropyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 56592371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).