[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid

C21H23FN2O6 — CID 653013

IUPAC[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
SMILESCOc1cccc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H21FN2O2.C2H2O4/c1-24-18-7-3-5-16(13-18)19(23)22-10-8-21(9-11-22)14-15-4-2-6-17(20)12-15;3-1(4)2(5)6/h2-7,12-13H,8-11,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyOLSBBRPVVHKFML-UHFFFAOYSA-N
MW418.42 g/mol
LogP1.95
Rot. Bonds4

About [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid

[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid (PubChem CID 653013) has the molecular formula C21H23FN2O6 and a molecular weight of 418.42 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
PubChem CID653013
Molecular FormulaC21H23FN2O6
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
SMILESCOc1cccc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H21FN2O2.C2H2O4/c1-24-18-7-3-5-16(13-18)19(23)22-10-8-21(9-11-22)14-15-4-2-6-17(20)12-15;3-1(4)2(5)6/h2-7,12-13H,8-11,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyOLSBBRPVVHKFML-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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Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid?
The IUPAC name of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid (CID 653013) is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid.
What is the SMILES notation for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid?
The canonical SMILES for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid is COc1cccc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid?
The InChIKey is OLSBBRPVVHKFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2.C2H2O4/c1-24-18-7-3-5-16(13-18)19(23)22-10-8-21(9-11-22)14-15-4-2-6-17(20)12-15;3-1(4)2(5)6/h2-7,12-13H,8-11,14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid?
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-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-[(3-fluorophenyl)methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid is sourced from PubChem (CID 653013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).