(E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-pyridinyl]prop-2-enoic acid

C26H25ClFN3O3 — CID 163644973

About (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 163644973) 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-1-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-1-yl]methyl]-3-pyridinyl]prop-2-enoic acid
• PubChem CID: 163644973
• 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-1-yl]methyl]-3-pyridinyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1ccc(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc1
• InChI: InChI=1S/C26H25ClFN3O3/c27-21-7-6-20(23(28)14-21)17-34-25-3-1-2-24(30-25)19-10-12-31(13-11-19)16-22-8-4-18(15-29-22)5-9-26(32)33/h1-9,14-15,19H,10-13,16-17H2,(H,32,33)/b9-5+
• InChIKey: IHLYYWVFBXIJED-WEVVVXLNSA-N
• XLogP: 5.33
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• 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	5.33
H-Bond Donors ≤ 5	1
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-1-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-1-yl]methyl]-3-pyridinyl]prop-2-enoic acid (CID 163644973) is (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-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-1-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-1-yl]methyl]-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc1.

What is the InChIKey of (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-pyridinyl]prop-2-enoic acid?

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

What are the key properties of (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-pyridinyl]prop-2-enoic acid?

(E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 481.96 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 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-1-yl]methyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 163644973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).