4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid

C25H21F3N2O6 — CID 11167995

IUPAC4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC2CCN(C(=O)Oc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)CC2)cc1
InChIInChI=1S/C25H21F3N2O6/c26-25(27,28)17-3-10-22(29-15-17)35-19-6-8-20(9-7-19)36-24(33)30-13-11-21(12-14-30)34-18-4-1-16(2-5-18)23(31)32/h1-10,15,21H,11-14H2,(H,31,32)
InChIKeyJVGBTSRFCSPYOI-UHFFFAOYSA-N
MW502.45 g/mol
LogP5.63
Rot. Bonds6

About 4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid

4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid (PubChem CID 11167995) has the molecular formula C25H21F3N2O6 and a molecular weight of 502.45 g/mol. Its IUPAC name is 4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid
PubChem CID11167995
Molecular FormulaC25H21F3N2O6
Molecular Weight502.45 g/mol
Exact Mass502.14
IUPAC Name4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC2CCN(C(=O)Oc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)CC2)cc1
InChIInChI=1S/C25H21F3N2O6/c26-25(27,28)17-3-10-22(29-15-17)35-19-6-8-20(9-7-19)36-24(33)30-13-11-21(12-14-30)34-18-4-1-16(2-5-18)23(31)32/h1-10,15,21H,11-14H2,(H,31,32)
InChIKeyJVGBTSRFCSPYOI-UHFFFAOYSA-N
XLogP5.63
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid?
The IUPAC name of 4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid (CID 11167995) is 4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid.
What is the SMILES notation for 4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid?
The canonical SMILES for 4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid is O=C(O)c1ccc(OC2CCN(C(=O)Oc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)CC2)cc1.
What is the InChIKey of 4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid?
The InChIKey is JVGBTSRFCSPYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O6/c26-25(27,28)17-3-10-22(29-15-17)35-19-6-8-20(9-7-19)36-24(33)30-13-11-21(12-14-30)34-18-4-1-16(2-5-18)23(31)32/h1-10,15,21H,11-14H2,(H,31,32).
What are the key properties of 4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid?
4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid has a molecular weight of 502.45 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid is sourced from PubChem (CID 11167995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).