2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid

C24H22F3N3O3 — CID 59139777

IUPAC2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc2)nc1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)19-3-1-2-4-21(19)33-18-9-11-30(12-10-18)22-8-6-17(15-29-22)20-7-5-16(14-28-20)13-23(31)32/h1-8,14-15,18H,9-13H2,(H,31,32)
InChIKeyUXIPFXKLEFFEBU-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.84
Rot. Bonds6

About 2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid

2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid (PubChem CID 59139777) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid
PubChem CID59139777
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc2)nc1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)19-3-1-2-4-21(19)33-18-9-11-30(12-10-18)22-8-6-17(15-29-22)20-7-5-16(14-28-20)13-23(31)32/h1-8,14-15,18H,9-13H2,(H,31,32)
InChIKeyUXIPFXKLEFFEBU-UHFFFAOYSA-N
XLogP4.84
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid (CID 59139777) is 2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid is O=C(O)Cc1ccc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc2)nc1.
What is the InChIKey of 2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid?
The InChIKey is UXIPFXKLEFFEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c25-24(26,27)19-3-1-2-4-21(19)33-18-9-11-30(12-10-18)22-8-6-17(15-29-22)20-7-5-16(14-28-20)13-23(31)32/h1-8,14-15,18H,9-13H2,(H,31,32).
What are the key properties of 2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid?
2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid has a molecular weight of 457.45 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 59139777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).