[4-[2-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone

C23H29FN4O2 — CID 51000568

IUPAC[4-[2-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(CC(NCc2ccccn2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN4O2/c24-19-8-6-18(7-9-19)21(26-16-20-4-1-2-10-25-20)17-27-11-13-28(14-12-27)23(29)22-5-3-15-30-22/h1-2,4,6-10,21-22,26H,3,5,11-17H2
InChIKeyNMRQLJITCWYPSY-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.37
Rot. Bonds7

About [4-[2-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone

[4-[2-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 51000568) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is [4-[2-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID51000568
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name[4-[2-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(CC(NCc2ccccn2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN4O2/c24-19-8-6-18(7-9-19)21(26-16-20-4-1-2-10-25-20)17-27-11-13-28(14-12-27)23(29)22-5-3-15-30-22/h1-2,4,6-10,21-22,26H,3,5,11-17H2
InChIKeyNMRQLJITCWYPSY-UHFFFAOYSA-N
XLogP2.37
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[2-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 51000568) is [4-[2-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[2-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[2-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCN(CC(NCc2ccccn2)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[2-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is NMRQLJITCWYPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c24-19-8-6-18(7-9-19)21(26-16-20-4-1-2-10-25-20)17-27-11-13-28(14-12-27)23(29)22-5-3-15-30-22/h1-2,4,6-10,21-22,26H,3,5,11-17H2.
What are the key properties of [4-[2-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[2-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 412.51 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-fluorophenyl)-2-(pyridin-2-ylmethylamino)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 51000568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).