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

C29H37F3N6 — CID 171753332

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

3-[cyclobutyl-(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline (PubChem CID 171753332) has the molecular formula C29H37F3N6 and a molecular weight of 526.65 g/mol. Its IUPAC name is 3-[cyclobutyl-(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline.

Molecular Properties

• Compound Name: 3-[cyclobutyl-(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
• PubChem CID: 171753332
• Molecular Formula: C29H37F3N6
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.30
• IUPAC Name: 3-[cyclobutyl-(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
• SMILES: CCn1cnnc1C(c1cccc(NCc2ncc(CN3CCC[C@H](C)C3)cc2C(F)(F)F)c1)C1CCC1
• InChI: InChI=1S/C29H37F3N6/c1-3-38-19-35-36-28(38)27(22-8-4-9-22)23-10-5-11-24(14-23)33-16-26-25(29(30,31)32)13-21(15-34-26)18-37-12-6-7-20(2)17-37/h5,10-11,13-15,19-20,22,27,33H,3-4,6-9,12,16-18H2,1-2H3/t20-,27?/m0/s1
• InChIKey: ZTXCMQXKWBNYAZ-SVQMELKDSA-N
• XLogP: 6.49
• TPSA: 58.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[cyclobutyl-(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline (CID 171753332) is 3-[cyclobutyl-(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline.

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

The canonical SMILES for 3-[cyclobutyl-(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline is CCn1cnnc1C(c1cccc(NCc2ncc(CN3CCC[C@H](C)C3)cc2C(F)(F)F)c1)C1CCC1.

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

The InChIKey is ZTXCMQXKWBNYAZ-SVQMELKDSA-N. The full InChI is InChI=1S/C29H37F3N6/c1-3-38-19-35-36-28(38)27(22-8-4-9-22)23-10-5-11-24(14-23)33-16-26-25(29(30,31)32)13-21(15-34-26)18-37-12-6-7-20(2)17-37/h5,10-11,13-15,19-20,22,27,33H,3-4,6-9,12,16-18H2,1-2H3/t20-,27?/m0/s1.

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

3-[cyclobutyl-(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline has a molecular weight of 526.65 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclobutyl-(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline is sourced from PubChem (CID 171753332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).