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

C28H34F4N6 — CID 171753746

About 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[[(3S)-3-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-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline (PubChem CID 171753746) has the molecular formula C28H34F4N6 and a molecular weight of 530.61 g/mol. Its IUPAC name is 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[[(3S)-3-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-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
• PubChem CID: 171753746
• Molecular Formula: C28H34F4N6
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.28
• IUPAC Name: 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
• SMILES: C[C@H]1CCCN(Cc2cnc(CNc3cc(F)cc(C(c4nncn4C)C4CCC4)c3)c(C(F)(F)F)c2)C1
• InChI: InChI=1S/C28H34F4N6/c1-18-5-4-8-38(15-18)16-19-9-24(28(30,31)32)25(34-13-19)14-33-23-11-21(10-22(29)12-23)26(20-6-3-7-20)27-36-35-17-37(27)2/h9-13,17-18,20,26,33H,3-8,14-16H2,1-2H3/t18-,26?/m0/s1
• InChIKey: SHDWBBJINFUNPL-MDYZWHIJSA-N
• XLogP: 6.14
• TPSA: 58.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	6.14
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-[[(3S)-3-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-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline (CID 171753746) is 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[[(3S)-3-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-[[(3S)-3-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-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline is C[C@H]1CCCN(Cc2cnc(CNc3cc(F)cc(C(c4nncn4C)C4CCC4)c3)c(C(F)(F)F)c2)C1.

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

The InChIKey is SHDWBBJINFUNPL-MDYZWHIJSA-N. The full InChI is InChI=1S/C28H34F4N6/c1-18-5-4-8-38(15-18)16-19-9-24(28(30,31)32)25(34-13-19)14-33-23-11-21(10-22(29)12-23)26(20-6-3-7-20)27-36-35-17-37(27)2/h9-13,17-18,20,26,33H,3-8,14-16H2,1-2H3/t18-,26?/m0/s1.

What are the key properties of 3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[[(3S)-3-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-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline has a molecular weight of 530.61 g/mol, XLogP of 6.14, 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-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline is sourced from PubChem (CID 171753746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).