3-[3,5-dimethyl-4-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

C42H44ClFN4O4 — CID 173483893

About 3-[3,5-dimethyl-4-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

3-[3,5-dimethyl-4-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 173483893) has the molecular formula C42H44ClFN4O4 and a molecular weight of 723.29 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[3,5-dimethyl-4-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• PubChem CID: 173483893
• Molecular Formula: C42H44ClFN4O4
• Molecular Weight: 723.29 g/mol
• Exact Mass: 722.30
• IUPAC Name: 3-[3,5-dimethyl-4-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• SMILES: Cc1cc(C=CC(=O)N2CCN(Cc3ccc(CCOCc4ccc(F)cc4)cc3)CC2)cc(C)c1Oc1ccc(OCc2ccncc2)cn1.Cl
• InChI: InChI=1S/C42H43FN4O4.ClH/c1-31-25-37(26-32(2)42(31)51-40-13-12-39(27-45-40)50-30-36-15-18-44-19-16-36)9-14-41(48)47-22-20-46(21-23-47)28-34-5-3-33(4-6-34)17-24-49-29-35-7-10-38(43)11-8-35;/h3-16,18-19,25-27H,17,20-24,28-30H2,1-2H3;1H
• InChIKey: WRSOEBCFIKTHPX-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.29
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The IUPAC name of 3-[3,5-dimethyl-4-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 173483893) is 3-[3,5-dimethyl-4-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

What is the SMILES notation for 3-[3,5-dimethyl-4-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The canonical SMILES for 3-[3,5-dimethyl-4-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is Cc1cc(C=CC(=O)N2CCN(Cc3ccc(CCOCc4ccc(F)cc4)cc3)CC2)cc(C)c1Oc1ccc(OCc2ccncc2)cn1.Cl.

What is the InChIKey of 3-[3,5-dimethyl-4-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The InChIKey is WRSOEBCFIKTHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43FN4O4.ClH/c1-31-25-37(26-32(2)42(31)51-40-13-12-39(27-45-40)50-30-36-15-18-44-19-16-36)9-14-41(48)47-22-20-46(21-23-47)28-34-5-3-33(4-6-34)17-24-49-29-35-7-10-38(43)11-8-35;/h3-16,18-19,25-27H,17,20-24,28-30H2,1-2H3;1H.

What are the key properties of 3-[3,5-dimethyl-4-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

3-[3,5-dimethyl-4-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 723.29 g/mol, XLogP of 8.14, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dimethyl-4-[[5-(pyridin-4-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[(4-fluorophenyl)methoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 173483893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).