3-acetyl-N-[(1S)-3-[4-(3-benzyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutane-1-carboxamide

C30H37N5O2 — CID 58861890

About 3-acetyl-N-[(1S)-3-[4-(3-benzyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutane-1-carboxamide

3-acetyl-N-[(1S)-3-[4-(3-benzyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutane-1-carboxamide (PubChem CID 58861890) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 3-acetyl-N-[(1S)-3-[4-(3-benzyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-acetyl-N-[(1S)-3-[4-(3-benzyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutane-1-carboxamide
• PubChem CID: 58861890
• Molecular Formula: C30H37N5O2
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.29
• IUPAC Name: 3-acetyl-N-[(1S)-3-[4-(3-benzyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutane-1-carboxamide
• SMILES: CC(=O)C1CC(C(=O)N[C@@H](CCN2CCC(n3cnc(Cc4ccccc4)n3)CC2)c2ccccc2)C1
• InChI: InChI=1S/C30H37N5O2/c1-22(36)25-19-26(20-25)30(37)32-28(24-10-6-3-7-11-24)14-17-34-15-12-27(13-16-34)35-21-31-29(33-35)18-23-8-4-2-5-9-23/h2-11,21,25-28H,12-20H2,1H3,(H,32,37)/t25?,26?,28-/m0/s1
• InChIKey: LGWSJJJYJUZNJY-ZRZZZMTFSA-N
• XLogP: 4.37
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[(1S)-3-[4-(3-benzyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutane-1-carboxamide?

The IUPAC name of 3-acetyl-N-[(1S)-3-[4-(3-benzyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutane-1-carboxamide (CID 58861890) is 3-acetyl-N-[(1S)-3-[4-(3-benzyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutane-1-carboxamide.

What is the SMILES notation for 3-acetyl-N-[(1S)-3-[4-(3-benzyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutane-1-carboxamide?

The canonical SMILES for 3-acetyl-N-[(1S)-3-[4-(3-benzyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutane-1-carboxamide is CC(=O)C1CC(C(=O)N[C@@H](CCN2CCC(n3cnc(Cc4ccccc4)n3)CC2)c2ccccc2)C1.

What is the InChIKey of 3-acetyl-N-[(1S)-3-[4-(3-benzyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutane-1-carboxamide?

The InChIKey is LGWSJJJYJUZNJY-ZRZZZMTFSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-22(36)25-19-26(20-25)30(37)32-28(24-10-6-3-7-11-24)14-17-34-15-12-27(13-16-34)35-21-31-29(33-35)18-23-8-4-2-5-9-23/h2-11,21,25-28H,12-20H2,1H3,(H,32,37)/t25?,26?,28-/m0/s1.

What are the key properties of 3-acetyl-N-[(1S)-3-[4-(3-benzyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutane-1-carboxamide?

3-acetyl-N-[(1S)-3-[4-(3-benzyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutane-1-carboxamide has a molecular weight of 499.66 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-N-[(1S)-3-[4-(3-benzyl-1,2,4-triazol-1-yl)piperidin-1-yl]-1-phenylpropyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 58861890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).