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

C26H31F3N6O — CID 171753668

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

N-[[5-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline (PubChem CID 171753668) has the molecular formula C26H31F3N6O and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[[5-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline.

Molecular Properties

• Compound Name: N-[[5-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline
• PubChem CID: 171753668
• Molecular Formula: C26H31F3N6O
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.25
• IUPAC Name: N-[[5-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline
• SMILES: CN1CCCC(c2cnc(CNc3cccc(C4(Cc5nncn5C)COC4)c3)c(C(F)(F)F)c2)C1
• InChI: InChI=1S/C26H31F3N6O/c1-34-8-4-5-18(14-34)19-9-22(26(27,28)29)23(31-12-19)13-30-21-7-3-6-20(10-21)25(15-36-16-25)11-24-33-32-17-35(24)2/h3,6-7,9-10,12,17-18,30H,4-5,8,11,13-16H2,1-2H3
• InChIKey: LFKOZLFXTUFHOD-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[5-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline (CID 171753668) is N-[[5-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline.

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

The canonical SMILES for N-[[5-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline is CN1CCCC(c2cnc(CNc3cccc(C4(Cc5nncn5C)COC4)c3)c(C(F)(F)F)c2)C1.

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

The InChIKey is LFKOZLFXTUFHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O/c1-34-8-4-5-18(14-34)19-9-22(26(27,28)29)23(31-12-19)13-30-21-7-3-6-20(10-21)25(15-36-16-25)11-24-33-32-17-35(24)2/h3,6-7,9-10,12,17-18,30H,4-5,8,11,13-16H2,1-2H3.

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

N-[[5-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline has a molecular weight of 500.57 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline is sourced from PubChem (CID 171753668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).