4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]piperazine-1-carboxamide

C24H33FN4O3 — CID 31349028

About 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]piperazine-1-carboxamide

4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]piperazine-1-carboxamide (PubChem CID 31349028) has the molecular formula C24H33FN4O3 and a molecular weight of 444.55 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]piperazine-1-carboxamide
• PubChem CID: 31349028
• Molecular Formula: C24H33FN4O3
• Molecular Weight: 444.55 g/mol
• Exact Mass: 444.25
• IUPAC Name: 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]piperazine-1-carboxamide
• SMILES: COc1ccc(CN2CCN(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)CC2)cc1F
• InChI: InChI=1S/C24H33FN4O3/c1-31-22-8-7-19(16-20(22)25)18-27-11-13-29(14-12-27)24(30)26-17-21(23-6-5-15-32-23)28-9-3-2-4-10-28/h5-8,15-16,21H,2-4,9-14,17-18H2,1H3,(H,26,30)/t21-/m0/s1
• InChIKey: JQSPVYONVKAFOF-NRFANRHFSA-N
• XLogP: 3.48
• TPSA: 61.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.55
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]piperazine-1-carboxamide?

The IUPAC name of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]piperazine-1-carboxamide (CID 31349028) is 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]piperazine-1-carboxamide is COc1ccc(CN2CCN(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)CC2)cc1F.

What is the InChIKey of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]piperazine-1-carboxamide?

The InChIKey is JQSPVYONVKAFOF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H33FN4O3/c1-31-22-8-7-19(16-20(22)25)18-27-11-13-29(14-12-27)24(30)26-17-21(23-6-5-15-32-23)28-9-3-2-4-10-28/h5-8,15-16,21H,2-4,9-14,17-18H2,1H3,(H,26,30)/t21-/m0/s1.

What are the key properties of 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]piperazine-1-carboxamide?

4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]piperazine-1-carboxamide has a molecular weight of 444.55 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]piperazine-1-carboxamide is sourced from PubChem (CID 31349028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).