[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]methanone

C23H29FN3O2+ — CID 6966312

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
SMILESO=C(C1CC[NH+](Cc2cccc(O)c2)CC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H28FN3O2/c24-21-6-1-2-7-22(21)26-12-14-27(15-13-26)23(29)19-8-10-25(11-9-19)17-18-4-3-5-20(28)16-18/h1-7,16,19,28H,8-15,17H2/p+1
InChIKeyDAZASQGXCRQFBC-UHFFFAOYSA-O
MW398.50 g/mol
LogP1.67
Rot. Bonds4

About [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]methanone

[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]methanone (PubChem CID 6966312) has the molecular formula C23H29FN3O2+ and a molecular weight of 398.50 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
PubChem CID6966312
Molecular FormulaC23H29FN3O2+
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
SMILESO=C(C1CC[NH+](Cc2cccc(O)c2)CC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H28FN3O2/c24-21-6-1-2-7-22(21)26-12-14-27(15-13-26)23(29)19-8-10-25(11-9-19)17-18-4-3-5-20(28)16-18/h1-7,16,19,28H,8-15,17H2/p+1
InChIKeyDAZASQGXCRQFBC-UHFFFAOYSA-O
XLogP1.67
TPSA48.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]methanone with MolForge

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Related Compounds

cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-fluorophenyl)piperidin-4-yl]methanone
CID 17152590
1-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 2173520
(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 34229652
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 171151325
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 109144516
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3868449
2,2,2-trifluoro-1-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 110344243
cyclopropyl-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone
CID 113081215
[4-(2-fluorophenyl)piperazin-1-yl]-(3-hydroxyphenyl)methanethione
CID 1293347
[1-benzyl-6-(4-fluorophenyl)piperidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 42870479

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]methanone (CID 6966312) is [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]methanone is O=C(C1CC[NH+](Cc2cccc(O)c2)CC1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]methanone?
The InChIKey is DAZASQGXCRQFBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28FN3O2/c24-21-6-1-2-7-22(21)26-12-14-27(15-13-26)23(29)19-8-10-25(11-9-19)17-18-4-3-5-20(28)16-18/h1-7,16,19,28H,8-15,17H2/p+1.
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]methanone?
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]methanone has a molecular weight of 398.50 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]methanone is sourced from PubChem (CID 6966312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).