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

C20H20ClFN2O5 — CID 17366065

IUPAC(3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(Cl)c1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H18ClFN2O.C2H2O4/c19-16-3-1-2-15(12-16)18(23)22-10-8-21(9-11-22)13-14-4-6-17(20)7-5-14;3-1(4)2(5)6/h1-7,12H,8-11,13H2;(H,3,4)(H,5,6)
InChIKeyTXESJDXMVIPRJU-UHFFFAOYSA-N
MW422.84 g/mol
LogP2.59
Rot. Bonds3

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

(3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid (PubChem CID 17366065) has the molecular formula C20H20ClFN2O5 and a molecular weight of 422.84 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
PubChem CID17366065
Molecular FormulaC20H20ClFN2O5
Molecular Weight422.84 g/mol
Exact Mass422.10
IUPAC Name(3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(Cl)c1)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H18ClFN2O.C2H2O4/c19-16-3-1-2-15(12-16)18(23)22-10-8-21(9-11-22)13-14-4-6-17(20)7-5-14;3-1(4)2(5)6/h1-7,12H,8-11,13H2;(H,3,4)(H,5,6)
InChIKeyTXESJDXMVIPRJU-UHFFFAOYSA-N
XLogP2.59
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 52.59
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

(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid
CID 17366433
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 33138783
(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838903
(3-chlorophenyl)-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 31833564
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
(3-chlorophenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 2927115
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366010
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 648267
3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 122028664
(3-bromophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325535
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The IUPAC name of (3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid (CID 17366065) is (3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for (3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1cccc(Cl)c1)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The InChIKey is TXESJDXMVIPRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O.C2H2O4/c19-16-3-1-2-15(12-16)18(23)22-10-8-21(9-11-22)13-14-4-6-17(20)7-5-14;3-1(4)2(5)6/h1-7,12H,8-11,13H2;(H,3,4)(H,5,6).
What are the key properties of (3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
(3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid has a molecular weight of 422.84 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 17366065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).