2-[5-cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(4-methyl-2-pyridinyl)ethyl]piperidin-1-yl]ethanone

C28H34FN5O — CID 123302791

About 2-[5-cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(4-methyl-2-pyridinyl)ethyl]piperidin-1-yl]ethanone

2-[5-cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(4-methyl-2-pyridinyl)ethyl]piperidin-1-yl]ethanone (PubChem CID 123302791) has the molecular formula C28H34FN5O and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[5-cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(4-methyl-2-pyridinyl)ethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(4-methyl-2-pyridinyl)ethyl]piperidin-1-yl]ethanone
• PubChem CID: 123302791
• Molecular Formula: C28H34FN5O
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.27
• IUPAC Name: 2-[5-cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(4-methyl-2-pyridinyl)ethyl]piperidin-1-yl]ethanone
• SMILES: Cc1ccnc(CCC2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3C3CCCC3)CC2)c1
• InChI: InChI=1S/C28H34FN5O/c1-20-12-15-30-25(18-20)11-6-21-13-16-33(17-14-21)26(35)19-34-28(23-4-2-3-5-23)31-27(32-34)22-7-9-24(29)10-8-22/h7-10,12,15,18,21,23H,2-6,11,13-14,16-17,19H2,1H3
• InChIKey: MZWFFOQHGIPLNL-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 63.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(4-methyl-2-pyridinyl)ethyl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[5-cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(4-methyl-2-pyridinyl)ethyl]piperidin-1-yl]ethanone (CID 123302791) is 2-[5-cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(4-methyl-2-pyridinyl)ethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[5-cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(4-methyl-2-pyridinyl)ethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[5-cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(4-methyl-2-pyridinyl)ethyl]piperidin-1-yl]ethanone is Cc1ccnc(CCC2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3C3CCCC3)CC2)c1.

What is the InChIKey of 2-[5-cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(4-methyl-2-pyridinyl)ethyl]piperidin-1-yl]ethanone?

The InChIKey is MZWFFOQHGIPLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O/c1-20-12-15-30-25(18-20)11-6-21-13-16-33(17-14-21)26(35)19-34-28(23-4-2-3-5-23)31-27(32-34)22-7-9-24(29)10-8-22/h7-10,12,15,18,21,23H,2-6,11,13-14,16-17,19H2,1H3.

What are the key properties of 2-[5-cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(4-methyl-2-pyridinyl)ethyl]piperidin-1-yl]ethanone?

2-[5-cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(4-methyl-2-pyridinyl)ethyl]piperidin-1-yl]ethanone has a molecular weight of 475.61 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(4-methyl-2-pyridinyl)ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 123302791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).