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

C21H23FN2O6 — CID 17384978

IUPAC[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
SMILESCOc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H21FN2O2.C2H2O4/c1-24-18-8-4-16(5-9-18)19(23)22-12-10-21(11-13-22)14-15-2-6-17(20)7-3-15;3-1(4)2(5)6/h2-9H,10-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyQCVJKGRAPLXHCE-UHFFFAOYSA-N
MW418.42 g/mol
LogP1.95
Rot. Bonds4

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

[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid (PubChem CID 17384978) has the molecular formula C21H23FN2O6 and a molecular weight of 418.42 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
PubChem CID17384978
Molecular FormulaC21H23FN2O6
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
SMILESCOc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H21FN2O2.C2H2O4/c1-24-18-8-4-16(5-9-18)19(23)22-12-10-21(11-13-22)14-15-2-6-17(20)7-3-15;3-1(4)2(5)6/h2-9H,10-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyQCVJKGRAPLXHCE-UHFFFAOYSA-N
XLogP1.95
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17366074
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 163326478
2-(4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 55574750
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4651067
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
[4-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]methylurea
CID 31730129
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366010
4-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56546017
[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 997986
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid?
The IUPAC name of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid (CID 17384978) is [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid is COc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid?
The InChIKey is QCVJKGRAPLXHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2.C2H2O4/c1-24-18-8-4-16(5-9-18)19(23)22-12-10-21(11-13-22)14-15-2-6-17(20)7-3-15;3-1(4)2(5)6/h2-9H,10-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid?
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid has a molecular weight of 418.42 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid is sourced from PubChem (CID 17384978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).