(E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one

C31H35FN4O2 — CID 30726225

About (E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 30726225) has the molecular formula C31H35FN4O2 and a molecular weight of 514.65 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 30726225
• Molecular Formula: C31H35FN4O2
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.27
• IUPAC Name: (E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1cccc(F)c1)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1
• InChI: InChI=1S/C31H35FN4O2/c32-28-7-1-4-25(20-28)9-10-31(37)36-14-11-29(12-15-36)38-30-8-2-5-26(21-30)23-34-16-18-35(19-17-34)24-27-6-3-13-33-22-27/h1-10,13,20-22,29H,11-12,14-19,23-24H2/b10-9+
• InChIKey: JXZJNOJHRHZZBW-MDZDMXLPSA-N
• XLogP: 4.62
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
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-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one (CID 30726225) is (E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cccc(F)c1)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1.

What is the InChIKey of (E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is JXZJNOJHRHZZBW-MDZDMXLPSA-N. The full InChI is InChI=1S/C31H35FN4O2/c32-28-7-1-4-25(20-28)9-10-31(37)36-14-11-29(12-15-36)38-30-8-2-5-26(21-30)23-34-16-18-35(19-17-34)24-27-6-3-13-33-22-27/h1-10,13,20-22,29H,11-12,14-19,23-24H2/b10-9+.

What are the key properties of (E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one?

(E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 514.65 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 30726225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).