4-fluoro-N-(4-methylpiperazin-1-yl)-6-naphthalen-1-ylcyclohex-2-ene-1-carboxamide

C22H26FN3O — CID 155102372

IUPAC4-fluoro-N-(4-methylpiperazin-1-yl)-6-naphthalen-1-ylcyclohex-2-ene-1-carboxamide
SMILESCN1CCN(NC(=O)C2C=CC(F)CC2c2cccc3ccccc23)CC1
InChIInChI=1S/C22H26FN3O/c1-25-11-13-26(14-12-25)24-22(27)20-10-9-17(23)15-21(20)19-8-4-6-16-5-2-3-7-18(16)19/h2-10,17,20-21H,11-15H2,1H3,(H,24,27)
InChIKeyVXARREPKWRBIHS-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.12
Rot. Bonds3

About 4-fluoro-N-(4-methylpiperazin-1-yl)-6-naphthalen-1-ylcyclohex-2-ene-1-carboxamide

4-fluoro-N-(4-methylpiperazin-1-yl)-6-naphthalen-1-ylcyclohex-2-ene-1-carboxamide (PubChem CID 155102372) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-fluoro-N-(4-methylpiperazin-1-yl)-6-naphthalen-1-ylcyclohex-2-ene-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(4-methylpiperazin-1-yl)-6-naphthalen-1-ylcyclohex-2-ene-1-carboxamide
PubChem CID155102372
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name4-fluoro-N-(4-methylpiperazin-1-yl)-6-naphthalen-1-ylcyclohex-2-ene-1-carboxamide
SMILESCN1CCN(NC(=O)C2C=CC(F)CC2c2cccc3ccccc23)CC1
InChIInChI=1S/C22H26FN3O/c1-25-11-13-26(14-12-25)24-22(27)20-10-9-17(23)15-21(20)19-8-4-6-16-5-2-3-7-18(16)19/h2-10,17,20-21H,11-15H2,1H3,(H,24,27)
InChIKeyVXARREPKWRBIHS-UHFFFAOYSA-N
XLogP3.12
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(4-methylpiperazin-1-yl)-6-naphthalen-1-ylcyclohex-2-ene-1-carboxamide?
The IUPAC name of 4-fluoro-N-(4-methylpiperazin-1-yl)-6-naphthalen-1-ylcyclohex-2-ene-1-carboxamide (CID 155102372) is 4-fluoro-N-(4-methylpiperazin-1-yl)-6-naphthalen-1-ylcyclohex-2-ene-1-carboxamide.
What is the SMILES notation for 4-fluoro-N-(4-methylpiperazin-1-yl)-6-naphthalen-1-ylcyclohex-2-ene-1-carboxamide?
The canonical SMILES for 4-fluoro-N-(4-methylpiperazin-1-yl)-6-naphthalen-1-ylcyclohex-2-ene-1-carboxamide is CN1CCN(NC(=O)C2C=CC(F)CC2c2cccc3ccccc23)CC1.
What is the InChIKey of 4-fluoro-N-(4-methylpiperazin-1-yl)-6-naphthalen-1-ylcyclohex-2-ene-1-carboxamide?
The InChIKey is VXARREPKWRBIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O/c1-25-11-13-26(14-12-25)24-22(27)20-10-9-17(23)15-21(20)19-8-4-6-16-5-2-3-7-18(16)19/h2-10,17,20-21H,11-15H2,1H3,(H,24,27).
What are the key properties of 4-fluoro-N-(4-methylpiperazin-1-yl)-6-naphthalen-1-ylcyclohex-2-ene-1-carboxamide?
4-fluoro-N-(4-methylpiperazin-1-yl)-6-naphthalen-1-ylcyclohex-2-ene-1-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(4-methylpiperazin-1-yl)-6-naphthalen-1-ylcyclohex-2-ene-1-carboxamide is sourced from PubChem (CID 155102372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).