(4-benzylpiperazin-1-yl)-[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]methanone

C27H30FN5O — CID 30866778

IUPAC(4-benzylpiperazin-1-yl)-[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H30FN5O/c28-24-8-6-22(7-9-24)25-10-11-26(30-29-25)32-14-12-23(13-15-32)27(34)33-18-16-31(17-19-33)20-21-4-2-1-3-5-21/h1-11,23H,12-20H2
InChIKeyXQEOKKQAZWODPF-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.84
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]methanone

(4-benzylpiperazin-1-yl)-[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]methanone (PubChem CID 30866778) has the molecular formula C27H30FN5O and a molecular weight of 459.57 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]methanone
PubChem CID30866778
Molecular FormulaC27H30FN5O
Molecular Weight459.57 g/mol
Exact Mass459.24
IUPAC Name(4-benzylpiperazin-1-yl)-[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H30FN5O/c28-24-8-6-22(7-9-24)25-10-11-26(30-29-25)32-14-12-23(13-15-32)27(34)33-18-16-31(17-19-33)20-21-4-2-1-3-5-21/h1-11,23H,12-20H2
InChIKeyXQEOKKQAZWODPF-UHFFFAOYSA-N
XLogP3.84
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]methanone (CID 30866778) is (4-benzylpiperazin-1-yl)-[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]methanone is O=C(C1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]methanone?
The InChIKey is XQEOKKQAZWODPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O/c28-24-8-6-22(7-9-24)25-10-11-26(30-29-25)32-14-12-23(13-15-32)27(34)33-18-16-31(17-19-33)20-21-4-2-1-3-5-21/h1-11,23H,12-20H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]methanone has a molecular weight of 459.57 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 30866778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).