N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide

C28H33FN2O3 — CID 42539908

About N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide

N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide (PubChem CID 42539908) has the molecular formula C28H33FN2O3 and a molecular weight of 464.58 g/mol. Its IUPAC name is N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
• PubChem CID: 42539908
• Molecular Formula: C28H33FN2O3
• Molecular Weight: 464.58 g/mol
• Exact Mass: 464.25
• IUPAC Name: N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
• SMILES: COc1cccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c1
• InChI: InChI=1S/C28H33FN2O3/c1-20-25(13-16-34-20)28(32)30(2)27(18-23-8-4-5-10-26(23)29)22-11-14-31(15-12-22)19-21-7-6-9-24(17-21)33-3/h4-10,13,16-17,22,27H,11-12,14-15,18-19H2,1-3H3/t27-/m0/s1
• InChIKey: QCEXVOKIVZPMRI-MHZLTWQESA-N
• XLogP: 5.33
• TPSA: 45.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide?

The IUPAC name of N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide (CID 42539908) is N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide.

What is the SMILES notation for N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide?

The canonical SMILES for N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide is COc1cccc(CN2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c1.

What is the InChIKey of N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide?

The InChIKey is QCEXVOKIVZPMRI-MHZLTWQESA-N. The full InChI is InChI=1S/C28H33FN2O3/c1-20-25(13-16-34-20)28(32)30(2)27(18-23-8-4-5-10-26(23)29)22-11-14-31(15-12-22)19-21-7-6-9-24(17-21)33-3/h4-10,13,16-17,22,27H,11-12,14-15,18-19H2,1-3H3/t27-/m0/s1.

What are the key properties of N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide?

N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide has a molecular weight of 464.58 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(2-fluorophenyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide is sourced from PubChem (CID 42539908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).