N-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide

C28H34N4O2 — CID 42323979

About N-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide

N-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide (PubChem CID 42323979) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
• PubChem CID: 42323979
• Molecular Formula: C28H34N4O2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.27
• IUPAC Name: N-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
• SMILES: CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)CCO3)CC1
• InChI: InChI=1S/C28H34N4O2/c1-30-14-12-25(29-30)28(33)31(2)26(19-21-6-4-3-5-7-21)23-10-15-32(16-11-23)20-22-8-9-27-24(18-22)13-17-34-27/h3-9,12,14,18,23,26H,10-11,13,15-17,19-20H2,1-2H3/t26-/m0/s1
• InChIKey: PKHZLHIXDUMKOR-SANMLTNESA-N
• XLogP: 3.95
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide (CID 42323979) is N-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide is CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)CCO3)CC1.

What is the InChIKey of N-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide?

The InChIKey is PKHZLHIXDUMKOR-SANMLTNESA-N. The full InChI is InChI=1S/C28H34N4O2/c1-30-14-12-25(29-30)28(33)31(2)26(19-21-6-4-3-5-7-21)23-10-15-32(16-11-23)20-22-8-9-27-24(18-22)13-17-34-27/h3-9,12,14,18,23,26H,10-11,13,15-17,19-20H2,1-2H3/t26-/m0/s1.

What are the key properties of N-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide?

N-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide has a molecular weight of 458.61 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 42323979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).