3-[2-ethyl-4-[(3R)-3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid

C27H28F3NO4 — CID 11409173

IUPAC3-[2-ethyl-4-[(3R)-3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid
SMILESCCc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O
InChIInChI=1S/C27H28F3NO4/c1-3-19-16-22(10-7-20(19)8-12-26(32)33)34-15-13-18(2)35-25-11-9-21(27(28,29)30)17-23(25)24-6-4-5-14-31-24/h4-7,9-11,14,16-18H,3,8,12-13,15H2,1-2H3,(H,32,33)/t18-/m1/s1
InChIKeyJUWZDSPINIDMLW-GOSISDBHSA-N
MW487.52 g/mol
LogP6.58
Rot. Bonds11

About 3-[2-ethyl-4-[(3R)-3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid

3-[2-ethyl-4-[(3R)-3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid (PubChem CID 11409173) has the molecular formula C27H28F3NO4 and a molecular weight of 487.52 g/mol. Its IUPAC name is 3-[2-ethyl-4-[(3R)-3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-ethyl-4-[(3R)-3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid
PubChem CID11409173
Molecular FormulaC27H28F3NO4
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC Name3-[2-ethyl-4-[(3R)-3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid
SMILESCCc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O
InChIInChI=1S/C27H28F3NO4/c1-3-19-16-22(10-7-20(19)8-12-26(32)33)34-15-13-18(2)35-25-11-9-21(27(28,29)30)17-23(25)24-6-4-5-14-31-24/h4-7,9-11,14,16-18H,3,8,12-13,15H2,1-2H3,(H,32,33)/t18-/m1/s1
InChIKeyJUWZDSPINIDMLW-GOSISDBHSA-N
XLogP6.58
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-4-[(3R)-3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-ethyl-4-[(3R)-3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid (CID 11409173) is 3-[2-ethyl-4-[(3R)-3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-ethyl-4-[(3R)-3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-ethyl-4-[(3R)-3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid is CCc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-ethyl-4-[(3R)-3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid?
The InChIKey is JUWZDSPINIDMLW-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28F3NO4/c1-3-19-16-22(10-7-20(19)8-12-26(32)33)34-15-13-18(2)35-25-11-9-21(27(28,29)30)17-23(25)24-6-4-5-14-31-24/h4-7,9-11,14,16-18H,3,8,12-13,15H2,1-2H3,(H,32,33)/t18-/m1/s1.
What are the key properties of 3-[2-ethyl-4-[(3R)-3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid?
3-[2-ethyl-4-[(3R)-3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid has a molecular weight of 487.52 g/mol, XLogP of 6.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-4-[(3R)-3-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]butoxy]phenyl]propanoic acid is sourced from PubChem (CID 11409173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).