2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone

C24H28FN5O — CID 95814426

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone (PubChem CID 95814426) has the molecular formula C24H28FN5O and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone
• PubChem CID: 95814426
• Molecular Formula: C24H28FN5O
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.23
• IUPAC Name: 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone
• SMILES: Cc1cc(Cc2cccc(F)c2)cc([C@H]2CCCN(C(=O)Cn3nc(C)nc3C)C2)n1
• InChI: InChI=1S/C24H28FN5O/c1-16-10-20(11-19-6-4-8-22(25)12-19)13-23(26-16)21-7-5-9-29(14-21)24(31)15-30-18(3)27-17(2)28-30/h4,6,8,10,12-13,21H,5,7,9,11,14-15H2,1-3H3/t21-/m0/s1
• InChIKey: VGLACBAWWLNAGN-NRFANRHFSA-N
• XLogP: 3.73
• TPSA: 63.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone (CID 95814426) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone is Cc1cc(Cc2cccc(F)c2)cc([C@H]2CCCN(C(=O)Cn3nc(C)nc3C)C2)n1.

What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone?

The InChIKey is VGLACBAWWLNAGN-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28FN5O/c1-16-10-20(11-19-6-4-8-22(25)12-19)13-23(26-16)21-7-5-9-29(14-21)24(31)15-30-18(3)27-17(2)28-30/h4,6,8,10,12-13,21H,5,7,9,11,14-15H2,1-3H3/t21-/m0/s1.

What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone?

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone has a molecular weight of 421.52 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95814426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).