(E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-2-yl]methyl]-3-pyridinyl]prop-2-enoic acid

C26H25ClFN3O3 — CID 175432716

About (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-2-yl]methyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-2-yl]methyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 175432716) has the molecular formula C26H25ClFN3O3 and a molecular weight of 481.96 g/mol. Its IUPAC name is (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-2-yl]methyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-2-yl]methyl]-3-pyridinyl]prop-2-enoic acid
• PubChem CID: 175432716
• Molecular Formula: C26H25ClFN3O3
• Molecular Weight: 481.96 g/mol
• Exact Mass: 481.16
• IUPAC Name: (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-2-yl]methyl]-3-pyridinyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1ccc(CC2CC(c3cccc(OCc4ccc(Cl)cc4F)n3)CCN2)nc1
• InChI: InChI=1S/C26H25ClFN3O3/c27-20-7-6-19(23(28)13-20)16-34-25-3-1-2-24(31-25)18-10-11-29-22(12-18)14-21-8-4-17(15-30-21)5-9-26(32)33/h1-9,13,15,18,22,29H,10-12,14,16H2,(H,32,33)/b9-5+
• InChIKey: QVJQFVRJQOUWCM-WEVVVXLNSA-N
• XLogP: 5.02
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.96
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-2-yl]methyl]-3-pyridinyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-2-yl]methyl]-3-pyridinyl]prop-2-enoic acid (CID 175432716) is (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-2-yl]methyl]-3-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-2-yl]methyl]-3-pyridinyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-2-yl]methyl]-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(CC2CC(c3cccc(OCc4ccc(Cl)cc4F)n3)CCN2)nc1.

What is the InChIKey of (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-2-yl]methyl]-3-pyridinyl]prop-2-enoic acid?

The InChIKey is QVJQFVRJQOUWCM-WEVVVXLNSA-N. The full InChI is InChI=1S/C26H25ClFN3O3/c27-20-7-6-19(23(28)13-20)16-34-25-3-1-2-24(31-25)18-10-11-29-22(12-18)14-21-8-4-17(15-30-21)5-9-26(32)33/h1-9,13,15,18,22,29H,10-12,14,16H2,(H,32,33)/b9-5+.

What are the key properties of (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-2-yl]methyl]-3-pyridinyl]prop-2-enoic acid?

(E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-2-yl]methyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 481.96 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-2-yl]methyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 175432716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).