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

C33H32ClF3N4O5 — CID 87545868

IUPAC2-(6-chloro-3-pyridinyl)butanoic acid;2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid
SMILESCCC(C(=O)O)c1ccc(Cl)nc1.O=C(O)Cc1ccc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc2)nc1
InChIInChI=1S/C24H22F3N3O3.C9H10ClNO2/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;1-2-7(9(12)13)6-3-4-8(10)11-5-6/h1-8,14-15,18H,9-13H2,(H,31,32);3-5,7H,2H2,1H3,(H,12,13)
InChIKeyJDWVXDGIMXUZEA-UHFFFAOYSA-N
MW657.09 g/mol
LogP7.15
Rot. Bonds9

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

2-(6-chloro-3-pyridinyl)butanoic acid;2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid (PubChem CID 87545868) has the molecular formula C33H32ClF3N4O5 and a molecular weight of 657.09 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)butanoic acid;2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)butanoic acid;2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid
PubChem CID87545868
Molecular FormulaC33H32ClF3N4O5
Molecular Weight657.09 g/mol
Exact Mass656.20
IUPAC Name2-(6-chloro-3-pyridinyl)butanoic acid;2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid
SMILESCCC(C(=O)O)c1ccc(Cl)nc1.O=C(O)Cc1ccc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc2)nc1
InChIInChI=1S/C24H22F3N3O3.C9H10ClNO2/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;1-2-7(9(12)13)6-3-4-8(10)11-5-6/h1-8,14-15,18H,9-13H2,(H,31,32);3-5,7H,2H2,1H3,(H,12,13)
InChIKeyJDWVXDGIMXUZEA-UHFFFAOYSA-N
XLogP7.15
TPSA125.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.09
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-pyridinyl)butanoic acid;2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-(6-chloro-3-pyridinyl)butanoic acid;2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid (CID 87545868) is 2-(6-chloro-3-pyridinyl)butanoic acid;2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)butanoic acid;2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)butanoic acid;2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid is CCC(C(=O)O)c1ccc(Cl)nc1.O=C(O)Cc1ccc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc2)nc1.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)butanoic acid;2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid?
The InChIKey is JDWVXDGIMXUZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3.C9H10ClNO2/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;1-2-7(9(12)13)6-3-4-8(10)11-5-6/h1-8,14-15,18H,9-13H2,(H,31,32);3-5,7H,2H2,1H3,(H,12,13).
What are the key properties of 2-(6-chloro-3-pyridinyl)butanoic acid;2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid?
2-(6-chloro-3-pyridinyl)butanoic acid;2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid has a molecular weight of 657.09 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-pyridinyl)butanoic acid;2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 87545868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).