3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline

C28H35F3N6O — CID 171752945

About 3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline

3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline (PubChem CID 171752945) has the molecular formula C28H35F3N6O and a molecular weight of 528.62 g/mol. Its IUPAC name is 3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline.

Molecular Properties

• Compound Name: 3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
• PubChem CID: 171752945
• Molecular Formula: C28H35F3N6O
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.28
• IUPAC Name: 3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
• SMILES: COC1CCN(Cc2cnc(CNc3cccc([C@H](c4nncn4C)C4CCC4)c3)c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C28H35F3N6O/c1-36-18-34-35-27(36)26(20-5-3-6-20)21-7-4-8-22(14-21)32-16-25-24(28(29,30)31)13-19(15-33-25)17-37-11-9-23(38-2)10-12-37/h4,7-8,13-15,18,20,23,26,32H,3,5-6,9-12,16-17H2,1-2H3/t26-/m1/s1
• InChIKey: YBCQQUSPCYISBP-AREMUKBSSA-N
• XLogP: 5.38
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline?

The IUPAC name of 3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline (CID 171752945) is 3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline.

What is the SMILES notation for 3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline?

The canonical SMILES for 3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline is COC1CCN(Cc2cnc(CNc3cccc([C@H](c4nncn4C)C4CCC4)c3)c(C(F)(F)F)c2)CC1.

What is the InChIKey of 3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline?

The InChIKey is YBCQQUSPCYISBP-AREMUKBSSA-N. The full InChI is InChI=1S/C28H35F3N6O/c1-36-18-34-35-27(36)26(20-5-3-6-20)21-7-4-8-22(14-21)32-16-25-24(28(29,30)31)13-19(15-33-25)17-37-11-9-23(38-2)10-12-37/h4,7-8,13-15,18,20,23,26,32H,3,5-6,9-12,16-17H2,1-2H3/t26-/m1/s1.

What are the key properties of 3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline?

3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline has a molecular weight of 528.62 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline is sourced from PubChem (CID 171752945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).