N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide

C21H26FN3O3 — CID 3239311

IUPACN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide
SMILESCc1cc(=O)oc(C)c1C(=O)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H26FN3O3/c1-15-14-19(26)28-16(2)20(15)21(27)23-8-3-9-24-10-12-25(13-11-24)18-6-4-17(22)5-7-18/h4-7,14H,3,8-13H2,1-2H3,(H,23,27)
InChIKeyYYBXQIJFQKAUSG-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.34
Rot. Bonds6

About N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide

N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide (PubChem CID 3239311) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide
PubChem CID3239311
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide
SMILESCc1cc(=O)oc(C)c1C(=O)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H26FN3O3/c1-15-14-19(26)28-16(2)20(15)21(27)23-8-3-9-24-10-12-25(13-11-24)18-6-4-17(22)5-7-18/h4-7,14H,3,8-13H2,1-2H3,(H,23,27)
InChIKeyYYBXQIJFQKAUSG-UHFFFAOYSA-N
XLogP2.34
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide?
The IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide (CID 3239311) is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide.
What is the SMILES notation for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide?
The canonical SMILES for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide is Cc1cc(=O)oc(C)c1C(=O)NCCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide?
The InChIKey is YYBXQIJFQKAUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-15-14-19(26)28-16(2)20(15)21(27)23-8-3-9-24-10-12-25(13-11-24)18-6-4-17(22)5-7-18/h4-7,14H,3,8-13H2,1-2H3,(H,23,27).
What are the key properties of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide?
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide has a molecular weight of 387.46 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4-dimethyl-6-oxopyran-3-carboxamide is sourced from PubChem (CID 3239311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).