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

C28H33F5N6 — CID 171753232

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

3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline (PubChem CID 171753232) has the molecular formula C28H33F5N6 and a molecular weight of 548.60 g/mol. Its IUPAC name is 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline.

Molecular Properties

• Compound Name: 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
• PubChem CID: 171753232
• Molecular Formula: C28H33F5N6
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.27
• IUPAC Name: 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
• SMILES: Cn1cnnc1C(c1cc(F)cc(NCc2ncc(CN3CCC(C)(F)CC3)cc2C(F)(F)F)c1)C1CCC1
• InChI: InChI=1S/C28H33F5N6/c1-27(30)6-8-39(9-7-27)16-18-10-23(28(31,32)33)24(35-14-18)15-34-22-12-20(11-21(29)13-22)25(19-4-3-5-19)26-37-36-17-38(26)2/h10-14,17,19,25,34H,3-9,15-16H2,1-2H3
• InChIKey: ZTFAKFKTGNOSRX-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 58.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline (CID 171753232) is 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline.

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

The canonical SMILES for 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline is Cn1cnnc1C(c1cc(F)cc(NCc2ncc(CN3CCC(C)(F)CC3)cc2C(F)(F)F)c1)C1CCC1.

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

The InChIKey is ZTFAKFKTGNOSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F5N6/c1-27(30)6-8-39(9-7-27)16-18-10-23(28(31,32)33)24(35-14-18)15-34-22-12-20(11-21(29)13-22)25(19-4-3-5-19)26-37-36-17-38(26)2/h10-14,17,19,25,34H,3-9,15-16H2,1-2H3.

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

3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline has a molecular weight of 548.60 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline is sourced from PubChem (CID 171753232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).