(4-cyclohexylpiperazin-1-yl)-(3-fluorophenyl)methanone;oxalic acid

C19H25FN2O5 — CID 2878137

IUPAC(4-cyclohexylpiperazin-1-yl)-(3-fluorophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C17H23FN2O.C2H2O4/c18-15-6-4-5-14(13-15)17(21)20-11-9-19(10-12-20)16-7-2-1-3-8-16;3-1(4)2(5)6/h4-6,13,16H,1-3,7-12H2;(H,3,4)(H,5,6)
InChIKeyZMTZLMSFSRDWOY-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.07
Rot. Bonds2

About (4-cyclohexylpiperazin-1-yl)-(3-fluorophenyl)methanone;oxalic acid

(4-cyclohexylpiperazin-1-yl)-(3-fluorophenyl)methanone;oxalic acid (PubChem CID 2878137) has the molecular formula C19H25FN2O5 and a molecular weight of 380.42 g/mol. Its IUPAC name is (4-cyclohexylpiperazin-1-yl)-(3-fluorophenyl)methanone;oxalic acid.

Molecular Properties

Compound Name(4-cyclohexylpiperazin-1-yl)-(3-fluorophenyl)methanone;oxalic acid
PubChem CID2878137
Molecular FormulaC19H25FN2O5
Molecular Weight380.42 g/mol
Exact Mass380.17
IUPAC Name(4-cyclohexylpiperazin-1-yl)-(3-fluorophenyl)methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C17H23FN2O.C2H2O4/c18-15-6-4-5-14(13-15)17(21)20-11-9-19(10-12-20)16-7-2-1-3-8-16;3-1(4)2(5)6/h4-6,13,16H,1-3,7-12H2;(H,3,4)(H,5,6)
InChIKeyZMTZLMSFSRDWOY-UHFFFAOYSA-N
XLogP2.07
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.07
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-cyclohexylpiperazin-1-yl)-(3-fluorophenyl)methanone;oxalic acid?
The IUPAC name of (4-cyclohexylpiperazin-1-yl)-(3-fluorophenyl)methanone;oxalic acid (CID 2878137) is (4-cyclohexylpiperazin-1-yl)-(3-fluorophenyl)methanone;oxalic acid.
What is the SMILES notation for (4-cyclohexylpiperazin-1-yl)-(3-fluorophenyl)methanone;oxalic acid?
The canonical SMILES for (4-cyclohexylpiperazin-1-yl)-(3-fluorophenyl)methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of (4-cyclohexylpiperazin-1-yl)-(3-fluorophenyl)methanone;oxalic acid?
The InChIKey is ZMTZLMSFSRDWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O.C2H2O4/c18-15-6-4-5-14(13-15)17(21)20-11-9-19(10-12-20)16-7-2-1-3-8-16;3-1(4)2(5)6/h4-6,13,16H,1-3,7-12H2;(H,3,4)(H,5,6).
What are the key properties of (4-cyclohexylpiperazin-1-yl)-(3-fluorophenyl)methanone;oxalic acid?
(4-cyclohexylpiperazin-1-yl)-(3-fluorophenyl)methanone;oxalic acid has a molecular weight of 380.42 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylpiperazin-1-yl)-(3-fluorophenyl)methanone;oxalic acid is sourced from PubChem (CID 2878137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).