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

C21H23FN2O5 — CID 17366010

IUPAC(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESCc1cccc(CN2CCN(C(=O)c3ccc(F)cc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H21FN2O.C2H2O4/c1-15-3-2-4-16(13-15)14-21-9-11-22(12-10-21)19(23)17-5-7-18(20)8-6-17;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyJRFHSXLLLSMIJS-UHFFFAOYSA-N
MW402.42 g/mol
LogP2.25
Rot. Bonds3

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

(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid (PubChem CID 17366010) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
PubChem CID17366010
Molecular FormulaC21H23FN2O5
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESCc1cccc(CN2CCN(C(=O)c3ccc(F)cc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H21FN2O.C2H2O4/c1-15-3-2-4-16(13-15)14-21-9-11-22(12-10-21)19(23)17-5-7-18(20)8-6-17;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyJRFHSXLLLSMIJS-UHFFFAOYSA-N
XLogP2.25
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55361222
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
2-(4-benzoylpiperazin-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24677865
1-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]pyridin-2-one
CID 70779876
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17384978
(3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366065
1-[[4-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 32759097
(2,3-dimethyl-1H-indol-5-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 31282088
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 31363447
[3-(difluoromethoxy)phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325271

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The IUPAC name of (4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid (CID 17366010) is (4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for (4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid is Cc1cccc(CN2CCN(C(=O)c3ccc(F)cc3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of (4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The InChIKey is JRFHSXLLLSMIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O.C2H2O4/c1-15-3-2-4-16(13-15)14-21-9-11-22(12-10-21)19(23)17-5-7-18(20)8-6-17;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of (4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid has a molecular weight of 402.42 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 17366010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).