(3R)-3-(2-methylphenyl)-1-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]butan-1-one

C23H25F3N4O — CID 99808632

About (3R)-3-(2-methylphenyl)-1-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]butan-1-one

(3R)-3-(2-methylphenyl)-1-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]butan-1-one (PubChem CID 99808632) has the molecular formula C23H25F3N4O and a molecular weight of 430.47 g/mol. Its IUPAC name is (3R)-3-(2-methylphenyl)-1-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-(2-methylphenyl)-1-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]butan-1-one
• PubChem CID: 99808632
• Molecular Formula: C23H25F3N4O
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.20
• IUPAC Name: (3R)-3-(2-methylphenyl)-1-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]butan-1-one
• SMILES: Cc1ccccc1[C@H](C)CC(=O)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1
• InChI: InChI=1S/C23H25F3N4O/c1-15-6-3-4-8-19(15)16(2)12-21(31)29-11-5-7-17(13-29)22-28-27-20-10-9-18(14-30(20)22)23(24,25)26/h3-4,6,8-10,14,16-17H,5,7,11-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: YDNCIVMAPTWPIY-IAGOWNOFSA-N
• XLogP: 4.96
• TPSA: 50.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-methylphenyl)-1-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]butan-1-one?

The IUPAC name of (3R)-3-(2-methylphenyl)-1-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]butan-1-one (CID 99808632) is (3R)-3-(2-methylphenyl)-1-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]butan-1-one.

What is the SMILES notation for (3R)-3-(2-methylphenyl)-1-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]butan-1-one?

The canonical SMILES for (3R)-3-(2-methylphenyl)-1-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]butan-1-one is Cc1ccccc1[C@H](C)CC(=O)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1.

What is the InChIKey of (3R)-3-(2-methylphenyl)-1-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]butan-1-one?

The InChIKey is YDNCIVMAPTWPIY-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H25F3N4O/c1-15-6-3-4-8-19(15)16(2)12-21(31)29-11-5-7-17(13-29)22-28-27-20-10-9-18(14-30(20)22)23(24,25)26/h3-4,6,8-10,14,16-17H,5,7,11-13H2,1-2H3/t16-,17-/m1/s1.

What are the key properties of (3R)-3-(2-methylphenyl)-1-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]butan-1-one?

(3R)-3-(2-methylphenyl)-1-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]butan-1-one has a molecular weight of 430.47 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(2-methylphenyl)-1-[(3R)-3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 99808632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).