[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid

C26H32FN3O6 — CID 171151326

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
SMILESCOc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H30FN3O2.C2H2O4/c1-30-21-8-6-19(7-9-21)18-26-12-10-20(11-13-26)24(29)28-16-14-27(15-17-28)23-5-3-2-4-22(23)25;3-1(4)2(5)6/h2-9,20H,10-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyKEAINZVIKFRNJJ-UHFFFAOYSA-N
MW501.56 g/mol
LogP2.55
Rot. Bonds5

About [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid

[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid (PubChem CID 171151326) has the molecular formula C26H32FN3O6 and a molecular weight of 501.56 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
PubChem CID171151326
Molecular FormulaC26H32FN3O6
Molecular Weight501.56 g/mol
Exact Mass501.23
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
SMILESCOc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H30FN3O2.C2H2O4/c1-30-21-8-6-19(7-9-21)18-26-12-10-20(11-13-26)24(29)28-16-14-27(15-17-28)23-5-3-2-4-22(23)25;3-1(4)2(5)6/h2-9,20H,10-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyKEAINZVIKFRNJJ-UHFFFAOYSA-N
XLogP2.55
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid
CID 171151329
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 171151325
[1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone;oxalic acid
CID 650798
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3868449
[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2903698
(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 3409585
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903661
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903659
cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816
[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 52612498
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 43920566
1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 2874367

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid (CID 171151326) is [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid is COc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid?
The InChIKey is KEAINZVIKFRNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2.C2H2O4/c1-30-21-8-6-19(7-9-21)18-26-12-10-20(11-13-26)24(29)28-16-14-27(15-17-28)23-5-3-2-4-22(23)25;3-1(4)2(5)6/h2-9,20H,10-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid?
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid has a molecular weight of 501.56 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid is sourced from PubChem (CID 171151326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).