N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-(1-propanoylazetidin-3-yl)acetamide

C₃₁H₃₉FN₆O₂ — CID 139993483

About N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-(1-propanoylazetidin-3-yl)acetamide

N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-(1-propanoylazetidin-3-yl)acetamide (PubChem CID 139993483) has the molecular formula C₃₁H₃₉FN₆O₂ and a molecular weight of 546.69 g/mol. Its IUPAC name is N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-(1-propanoylazetidin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-(1-propanoylazetidin-3-yl)acetamide
• PubChem CID: 139993483
• Molecular Formula: C₃₁H₃₉FN₆O₂
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.31
• IUPAC Name: N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-(1-propanoylazetidin-3-yl)acetamide
• SMILES: CCC(=O)N1CC(CC(=O)N[C@@H](CCN2CCC(n3cnc(Cc4ccc(F)cc4)n3)CC2)c2ccccc2)C1
• InChI: InChI=1S/C31H39FN6O2/c1-2-31(40)37-20-24(21-37)19-30(39)34-28(25-6-4-3-5-7-25)14-17-36-15-12-27(13-16-36)38-22-33-29(35-38)18-23-8-10-26(32)11-9-23/h3-11,22,24,27-28H,2,12-21H2,1H3,(H,34,39)/t28-/m0/s1
• InChIKey: VBPHXTCAWMZMAK-NDEPHWFRSA-N
• XLogP: 4.15
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-(1-propanoylazetidin-3-yl)acetamide?

The IUPAC name of N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-(1-propanoylazetidin-3-yl)acetamide (CID 139993483) is N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-(1-propanoylazetidin-3-yl)acetamide.

What is the SMILES notation for N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-(1-propanoylazetidin-3-yl)acetamide?

The canonical SMILES for N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-(1-propanoylazetidin-3-yl)acetamide is CCC(=O)N1CC(CC(=O)N[C@@H](CCN2CCC(n3cnc(Cc4ccc(F)cc4)n3)CC2)c2ccccc2)C1.

What is the InChIKey of N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-(1-propanoylazetidin-3-yl)acetamide?

The InChIKey is VBPHXTCAWMZMAK-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H39FN6O2/c1-2-31(40)37-20-24(21-37)19-30(39)34-28(25-6-4-3-5-7-25)14-17-36-15-12-27(13-16-36)38-22-33-29(35-38)18-23-8-10-26(32)11-9-23/h3-11,22,24,27-28H,2,12-21H2,1H3,(H,34,39)/t28-/m0/s1.

What are the key properties of N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-(1-propanoylazetidin-3-yl)acetamide?

N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-(1-propanoylazetidin-3-yl)acetamide has a molecular weight of 546.69 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-triazol-1-yl]piperidin-1-yl]-1-phenylpropyl]-2-(1-propanoylazetidin-3-yl)acetamide is sourced from PubChem (CID 139993483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139993483 — identifiers, structure, computed properties (public domain)

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