(E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]prop-2-enoic acid

C27H27ClFN3O3 — CID 168817326

About (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]prop-2-enoic acid (PubChem CID 168817326) has the molecular formula C27H27ClFN3O3 and a molecular weight of 495.98 g/mol. Its IUPAC name is (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-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]-5-methyl-3-pyridinyl]prop-2-enoic acid
• PubChem CID: 168817326
• Molecular Formula: C27H27ClFN3O3
• Molecular Weight: 495.98 g/mol
• Exact Mass: 495.17
• IUPAC Name: (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]prop-2-enoic acid
• SMILES: Cc1cc(/C=C/C(=O)O)cnc1CN1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1
• InChI: InChI=1S/C27H27ClFN3O3/c1-18-13-19(5-8-27(33)34)15-30-25(18)16-32-11-9-20(10-12-32)24-3-2-4-26(31-24)35-17-21-6-7-22(28)14-23(21)29/h2-8,13-15,20H,9-12,16-17H2,1H3,(H,33,34)/b8-5+
• InChIKey: JICTWLKVRCMSFZ-VMPITWQZSA-N
• XLogP: 5.63
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.98
LogP ≤ 5	5.63
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]-5-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]-5-methyl-3-pyridinyl]prop-2-enoic acid (CID 168817326) is (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-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]-5-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]-5-methyl-3-pyridinyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cnc1CN1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1.

What is the InChIKey of (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]prop-2-enoic acid?

The InChIKey is JICTWLKVRCMSFZ-VMPITWQZSA-N. The full InChI is InChI=1S/C27H27ClFN3O3/c1-18-13-19(5-8-27(33)34)15-30-25(18)16-32-11-9-20(10-12-32)24-3-2-4-26(31-24)35-17-21-6-7-22(28)14-23(21)29/h2-8,13-15,20H,9-12,16-17H2,1H3,(H,33,34)/b8-5+.

What are the key properties of (E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]prop-2-enoic acid?

(E)-3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]prop-2-enoic acid has a molecular weight of 495.98 g/mol, XLogP of 5.63, 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]-5-methyl-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 168817326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).