2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-2-ylprop-2-enoate

C20H22FN3O2 — CID 6444444

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-2-ylprop-2-enoate
SMILESO=C(/C=C/c1ccccn1)OCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FN3O2/c21-17-4-7-19(8-5-17)24-13-11-23(12-14-24)15-16-26-20(25)9-6-18-3-1-2-10-22-18/h1-10H,11-16H2/b9-6+
InChIKeySBKVJZBXCGHKNJ-RMKNXTFCSA-N
MW355.41 g/mol
LogP2.60
Rot. Bonds6

About 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-2-ylprop-2-enoate

2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-2-ylprop-2-enoate (PubChem CID 6444444) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-2-ylprop-2-enoate.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-2-ylprop-2-enoate
PubChem CID6444444
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-2-ylprop-2-enoate
SMILESO=C(/C=C/c1ccccn1)OCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FN3O2/c21-17-4-7-19(8-5-17)24-13-11-23(12-14-24)15-16-26-20(25)9-6-18-3-1-2-10-22-18/h1-10H,11-16H2/b9-6+
InChIKeySBKVJZBXCGHKNJ-RMKNXTFCSA-N
XLogP2.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-2-ylprop-2-enoate?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-2-ylprop-2-enoate (CID 6444444) is 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-2-ylprop-2-enoate.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-2-ylprop-2-enoate?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-2-ylprop-2-enoate is O=C(/C=C/c1ccccn1)OCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-2-ylprop-2-enoate?
The InChIKey is SBKVJZBXCGHKNJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H22FN3O2/c21-17-4-7-19(8-5-17)24-13-11-23(12-14-24)15-16-26-20(25)9-6-18-3-1-2-10-22-18/h1-10H,11-16H2/b9-6+.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-2-ylprop-2-enoate?
2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-2-ylprop-2-enoate has a molecular weight of 355.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl (E)-3-pyridin-2-ylprop-2-enoate is sourced from PubChem (CID 6444444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).