(3-fluorophenyl)-[4-(2-methylcyclohexyl)piperazin-1-yl]methanone;oxalic acid

C20H27FN2O5 — CID 646569

IUPAC(3-fluorophenyl)-[4-(2-methylcyclohexyl)piperazin-1-yl]methanone;oxalic acid
SMILESCC1CCCCC1N1CCN(C(=O)c2cccc(F)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H25FN2O.C2H2O4/c1-14-5-2-3-8-17(14)20-9-11-21(12-10-20)18(22)15-6-4-7-16(19)13-15;3-1(4)2(5)6/h4,6-7,13-14,17H,2-3,5,8-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyQTSQXVWWSOJNEJ-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.32
Rot. Bonds2

About (3-fluorophenyl)-[4-(2-methylcyclohexyl)piperazin-1-yl]methanone;oxalic acid

(3-fluorophenyl)-[4-(2-methylcyclohexyl)piperazin-1-yl]methanone;oxalic acid (PubChem CID 646569) has the molecular formula C20H27FN2O5 and a molecular weight of 394.44 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-(2-methylcyclohexyl)piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-(2-methylcyclohexyl)piperazin-1-yl]methanone;oxalic acid
PubChem CID646569
Molecular FormulaC20H27FN2O5
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name(3-fluorophenyl)-[4-(2-methylcyclohexyl)piperazin-1-yl]methanone;oxalic acid
SMILESCC1CCCCC1N1CCN(C(=O)c2cccc(F)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H25FN2O.C2H2O4/c1-14-5-2-3-8-17(14)20-9-11-21(12-10-20)18(22)15-6-4-7-16(19)13-15;3-1(4)2(5)6/h4,6-7,13-14,17H,2-3,5,8-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyQTSQXVWWSOJNEJ-UHFFFAOYSA-N
XLogP2.32
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.32
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

(2-Fluorophenyl)-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]methanone
CID 754219
N-[1-(2-fluorobenzyl)piperidin-3-yl]-N,3,5-trimethylbenzamide
CID 23723670
1-(3-Fluorobenzoyl)-4-(3-methylbutanoyl)piperazine
CID 704283
(4-Bicyclo[2.2.1]hept-2-yl-piperazin-1-yl)-phenyl-methanone
CID 644868
(4-Cyclohex-3-enylmethyl-piperazin-1-yl)-phenyl-methanone
CID 647296
[4-(3-Chloro-benzyl)-piperazin-1-yl]-(2-fluoro-phenyl)-methanone
CID 648267
(4-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-piperazin-1-yl)-(3-fluoro-phenyl)-methanone
CID 651045
(4-Bicyclo[2.2.1]hept-2-yl-piperazin-1-yl)-(4-fluoro-phenyl)-methanone
CID 651049
(4-Cycloheptyl-piperazin-1-yl)-phenyl-methanone
CID 654014
1-(4-Fluorobenzoyl)-4-(4-fluorobenzyl)piperazine
CID 787159
(4-Cyclohexyl-piperazin-1-yl)-(3-fluoro-phenyl)-methanone
CID 2878137
(4-Cyclohexyl-piperazin-1-yl)-phenyl-methanone
CID 2881277

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-(2-methylcyclohexyl)piperazin-1-yl]methanone;oxalic acid?
The IUPAC name of (3-fluorophenyl)-[4-(2-methylcyclohexyl)piperazin-1-yl]methanone;oxalic acid (CID 646569) is (3-fluorophenyl)-[4-(2-methylcyclohexyl)piperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (3-fluorophenyl)-[4-(2-methylcyclohexyl)piperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for (3-fluorophenyl)-[4-(2-methylcyclohexyl)piperazin-1-yl]methanone;oxalic acid is CC1CCCCC1N1CCN(C(=O)c2cccc(F)c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of (3-fluorophenyl)-[4-(2-methylcyclohexyl)piperazin-1-yl]methanone;oxalic acid?
The InChIKey is QTSQXVWWSOJNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O.C2H2O4/c1-14-5-2-3-8-17(14)20-9-11-21(12-10-20)18(22)15-6-4-7-16(19)13-15;3-1(4)2(5)6/h4,6-7,13-14,17H,2-3,5,8-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of (3-fluorophenyl)-[4-(2-methylcyclohexyl)piperazin-1-yl]methanone;oxalic acid?
(3-fluorophenyl)-[4-(2-methylcyclohexyl)piperazin-1-yl]methanone;oxalic acid has a molecular weight of 394.44 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-(2-methylcyclohexyl)piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 646569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).