4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide;dihydrochloride

C25H29Cl2FN4O2 — CID 11957633

IUPAC4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)cc2)c2ccccn2)CC1.Cl.Cl
InChIInChI=1S/C25H27FN4O2.2ClH/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20;;/h2-13H,14-19H2,1H3;2*1H
InChIKeyTZOICBMBENXHNK-UHFFFAOYSA-N
MW507.44 g/mol
LogP4.54
Rot. Bonds7

About 4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide;dihydrochloride

4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide;dihydrochloride (PubChem CID 11957633) has the molecular formula C25H29Cl2FN4O2 and a molecular weight of 507.44 g/mol. Its IUPAC name is 4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide;dihydrochloride.

Molecular Properties

Compound Name4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide;dihydrochloride
PubChem CID11957633
Molecular FormulaC25H29Cl2FN4O2
Molecular Weight507.44 g/mol
Exact Mass506.17
IUPAC Name4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide;dihydrochloride
SMILESCOc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)cc2)c2ccccn2)CC1.Cl.Cl
InChIInChI=1S/C25H27FN4O2.2ClH/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20;;/h2-13H,14-19H2,1H3;2*1H
InChIKeyTZOICBMBENXHNK-UHFFFAOYSA-N
XLogP4.54
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide;dihydrochloride?
The IUPAC name of 4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide;dihydrochloride (CID 11957633) is 4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide;dihydrochloride.
What is the SMILES notation for 4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide;dihydrochloride?
The canonical SMILES for 4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide;dihydrochloride is COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)cc2)c2ccccn2)CC1.Cl.Cl.
What is the InChIKey of 4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide;dihydrochloride?
The InChIKey is TZOICBMBENXHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2.2ClH/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20;;/h2-13H,14-19H2,1H3;2*1H.
What are the key properties of 4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide;dihydrochloride?
4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide;dihydrochloride has a molecular weight of 507.44 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide;dihydrochloride is sourced from PubChem (CID 11957633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).