2-[6-methyl-5-[4-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone

C31H33F3N6O — CID 58563217

About 2-[6-methyl-5-[4-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone

2-[6-methyl-5-[4-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58563217) has the molecular formula C31H33F3N6O and a molecular weight of 562.64 g/mol. Its IUPAC name is 2-[6-methyl-5-[4-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[6-methyl-5-[4-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
• PubChem CID: 58563217
• Molecular Formula: C31H33F3N6O
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.27
• IUPAC Name: 2-[6-methyl-5-[4-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
• SMILES: Cc1ncc(CC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cccc(CC3CCN(C(C)C)CC3)c2)nn1
• InChI: InChI=1S/C31H33F3N6O/c1-20(2)39-11-8-22(9-12-39)13-23-5-4-6-25(14-23)28-19-40(38-37-28)29-15-24(18-36-21(29)3)16-30(41)27-17-26(7-10-35-27)31(32,33)34/h4-7,10,14-15,17-20,22H,8-9,11-13,16H2,1-3H3
• InChIKey: AVCSHJIQZZBZQK-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 76.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-5-[4-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?

The IUPAC name of 2-[6-methyl-5-[4-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58563217) is 2-[6-methyl-5-[4-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[6-methyl-5-[4-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?

The canonical SMILES for 2-[6-methyl-5-[4-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is Cc1ncc(CC(=O)c2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cccc(CC3CCN(C(C)C)CC3)c2)nn1.

What is the InChIKey of 2-[6-methyl-5-[4-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?

The InChIKey is AVCSHJIQZZBZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O/c1-20(2)39-11-8-22(9-12-39)13-23-5-4-6-25(14-23)28-19-40(38-37-28)29-15-24(18-36-21(29)3)16-30(41)27-17-26(7-10-35-27)31(32,33)34/h4-7,10,14-15,17-20,22H,8-9,11-13,16H2,1-3H3.

What are the key properties of 2-[6-methyl-5-[4-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?

2-[6-methyl-5-[4-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 562.64 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methyl-5-[4-[3-[(1-propan-2-ylpiperidin-4-yl)methyl]phenyl]triazol-1-yl]-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58563217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).