3-(4-fluorophenyl)-N-[3-(1H-imidazol-5-yl)propyl]-2-piperidin-1-ylquinoxaline-6-carboxamide

C26H27FN6O — CID 118454027

IUPAC3-(4-fluorophenyl)-N-[3-(1H-imidazol-5-yl)propyl]-2-piperidin-1-ylquinoxaline-6-carboxamide
SMILESO=C(NCCCc1cnc[nH]1)c1ccc2nc(N3CCCCC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C26H27FN6O/c27-20-9-6-18(7-10-20)24-25(33-13-2-1-3-14-33)32-22-11-8-19(15-23(22)31-24)26(34)29-12-4-5-21-16-28-17-30-21/h6-11,15-17H,1-5,12-14H2,(H,28,30)(H,29,34)
InChIKeySCCQSZRZWRNLCM-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.51
Rot. Bonds7

About 3-(4-fluorophenyl)-N-[3-(1H-imidazol-5-yl)propyl]-2-piperidin-1-ylquinoxaline-6-carboxamide

3-(4-fluorophenyl)-N-[3-(1H-imidazol-5-yl)propyl]-2-piperidin-1-ylquinoxaline-6-carboxamide (PubChem CID 118454027) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-(1H-imidazol-5-yl)propyl]-2-piperidin-1-ylquinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[3-(1H-imidazol-5-yl)propyl]-2-piperidin-1-ylquinoxaline-6-carboxamide
PubChem CID118454027
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name3-(4-fluorophenyl)-N-[3-(1H-imidazol-5-yl)propyl]-2-piperidin-1-ylquinoxaline-6-carboxamide
SMILESO=C(NCCCc1cnc[nH]1)c1ccc2nc(N3CCCCC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C26H27FN6O/c27-20-9-6-18(7-10-20)24-25(33-13-2-1-3-14-33)32-22-11-8-19(15-23(22)31-24)26(34)29-12-4-5-21-16-28-17-30-21/h6-11,15-17H,1-5,12-14H2,(H,28,30)(H,29,34)
InChIKeySCCQSZRZWRNLCM-UHFFFAOYSA-N
XLogP4.51
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
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 3-(4-fluorophenyl)-N-[3-(1H-imidazol-5-yl)propyl]-2-piperidin-1-ylquinoxaline-6-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[3-(1H-imidazol-5-yl)propyl]-2-piperidin-1-ylquinoxaline-6-carboxamide (CID 118454027) is 3-(4-fluorophenyl)-N-[3-(1H-imidazol-5-yl)propyl]-2-piperidin-1-ylquinoxaline-6-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[3-(1H-imidazol-5-yl)propyl]-2-piperidin-1-ylquinoxaline-6-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[3-(1H-imidazol-5-yl)propyl]-2-piperidin-1-ylquinoxaline-6-carboxamide is O=C(NCCCc1cnc[nH]1)c1ccc2nc(N3CCCCC3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[3-(1H-imidazol-5-yl)propyl]-2-piperidin-1-ylquinoxaline-6-carboxamide?
The InChIKey is SCCQSZRZWRNLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c27-20-9-6-18(7-10-20)24-25(33-13-2-1-3-14-33)32-22-11-8-19(15-23(22)31-24)26(34)29-12-4-5-21-16-28-17-30-21/h6-11,15-17H,1-5,12-14H2,(H,28,30)(H,29,34).
What are the key properties of 3-(4-fluorophenyl)-N-[3-(1H-imidazol-5-yl)propyl]-2-piperidin-1-ylquinoxaline-6-carboxamide?
3-(4-fluorophenyl)-N-[3-(1H-imidazol-5-yl)propyl]-2-piperidin-1-ylquinoxaline-6-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[3-(1H-imidazol-5-yl)propyl]-2-piperidin-1-ylquinoxaline-6-carboxamide is sourced from PubChem (CID 118454027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).