[5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone

C₂₃H₂₅ClFN₅O₂ — CID 130329748

About [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone

[5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone (PubChem CID 130329748) has the molecular formula C₂₃H₂₅ClFN₅O₂ and a molecular weight of 457.94 g/mol. Its IUPAC name is [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone
• PubChem CID: 130329748
• Molecular Formula: C₂₃H₂₅ClFN₅O₂
• Molecular Weight: 457.94 g/mol
• Exact Mass: 457.17
• IUPAC Name: [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone
• SMILES: CCCC1[C@@H](COc2ccc(F)cn2)CCCN1C(=O)c1cc(Cl)ccc1-n1ccnn1
• InChI: InChI=1S/C23H25ClFN5O2/c1-2-4-20-16(15-32-22-9-7-18(25)14-26-22)5-3-11-29(20)23(31)19-13-17(24)6-8-21(19)30-12-10-27-28-30/h6-10,12-14,16,20H,2-5,11,15H2,1H3/t16-,20?/m1/s1
• InChIKey: BTNZQMMWCFRRFR-QRIPLOBPSA-N
• XLogP: 4.55
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.94
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone?

The IUPAC name of [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone (CID 130329748) is [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone.

What is the SMILES notation for [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone?

The canonical SMILES for [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone is CCCC1[C@@H](COc2ccc(F)cn2)CCCN1C(=O)c1cc(Cl)ccc1-n1ccnn1.

What is the InChIKey of [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone?

The InChIKey is BTNZQMMWCFRRFR-QRIPLOBPSA-N. The full InChI is InChI=1S/C23H25ClFN5O2/c1-2-4-20-16(15-32-22-9-7-18(25)14-26-22)5-3-11-29(20)23(31)19-13-17(24)6-8-21(19)30-12-10-27-28-30/h6-10,12-14,16,20H,2-5,11,15H2,1H3/t16-,20?/m1/s1.

What are the key properties of [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone?

[5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone has a molecular weight of 457.94 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-(triazol-1-yl)phenyl]-[(3S)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-propylpiperidin-1-yl]methanone is sourced from PubChem (CID 130329748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130329748 — identifiers, structure, computed properties (public domain)

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