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

C25H29FN2O5 — CID 2880178

IUPAC(4-fluorophenyl)-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccc(F)cc1)N1CCN(C2CCC(c3ccccc3)CC2)CC1
InChIInChI=1S/C23H27FN2O.C2H2O4/c24-21-10-6-20(7-11-21)23(27)26-16-14-25(15-17-26)22-12-8-19(9-13-22)18-4-2-1-3-5-18;3-1(4)2(5)6/h1-7,10-11,19,22H,8-9,12-17H2;(H,3,4)(H,5,6)
InChIKeyKXTLAHFXAAZTLM-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.47
Rot. Bonds3

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

(4-fluorophenyl)-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone;oxalic acid (PubChem CID 2880178) has the molecular formula C25H29FN2O5 and a molecular weight of 456.51 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone;oxalic acid
PubChem CID2880178
Molecular FormulaC25H29FN2O5
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name(4-fluorophenyl)-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1ccc(F)cc1)N1CCN(C2CCC(c3ccccc3)CC2)CC1
InChIInChI=1S/C23H27FN2O.C2H2O4/c24-21-10-6-20(7-11-21)23(27)26-16-14-25(15-17-26)22-12-8-19(9-13-22)18-4-2-1-3-5-18;3-1(4)2(5)6/h1-7,10-11,19,22H,8-9,12-17H2;(H,3,4)(H,5,6)
InChIKeyKXTLAHFXAAZTLM-UHFFFAOYSA-N
XLogP3.47
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluorophenyl)-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone;oxalic acid?
The IUPAC name of (4-fluorophenyl)-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone;oxalic acid (CID 2880178) is (4-fluorophenyl)-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (4-fluorophenyl)-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for (4-fluorophenyl)-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1ccc(F)cc1)N1CCN(C2CCC(c3ccccc3)CC2)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone;oxalic acid?
The InChIKey is KXTLAHFXAAZTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O.C2H2O4/c24-21-10-6-20(7-11-21)23(27)26-16-14-25(15-17-26)22-12-8-19(9-13-22)18-4-2-1-3-5-18;3-1(4)2(5)6/h1-7,10-11,19,22H,8-9,12-17H2;(H,3,4)(H,5,6).
What are the key properties of (4-fluorophenyl)-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone;oxalic acid?
(4-fluorophenyl)-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone;oxalic acid has a molecular weight of 456.51 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-(4-phenylcyclohexyl)piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 2880178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).