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

C28H33F3N4S — CID 166079366

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

3-[cyclobutyl(1,3-thiazol-2-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline (PubChem CID 166079366) has the molecular formula C28H33F3N4S and a molecular weight of 514.66 g/mol. Its IUPAC name is 3-[cyclobutyl(1,3-thiazol-2-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline.

Molecular Properties

• Compound Name: 3-[cyclobutyl(1,3-thiazol-2-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
• PubChem CID: 166079366
• Molecular Formula: C28H33F3N4S
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.24
• IUPAC Name: 3-[cyclobutyl(1,3-thiazol-2-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
• SMILES: C[C@H]1CCCN(Cc2cnc(CNc3cccc(C(c4nccs4)C4CCC4)c3)c(C(F)(F)F)c2)C1
• InChI: InChI=1S/C28H33F3N4S/c1-19-5-4-11-35(17-19)18-20-13-24(28(29,30)31)25(34-15-20)16-33-23-9-3-8-22(14-23)26(21-6-2-7-21)27-32-10-12-36-27/h3,8-10,12-15,19,21,26,33H,2,4-7,11,16-18H2,1H3/t19-,26?/m0/s1
• InChIKey: GPLVADCDNSYFFV-SXMXNQBWSA-N
• XLogP: 7.33
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[cyclobutyl(1,3-thiazol-2-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline (CID 166079366) is 3-[cyclobutyl(1,3-thiazol-2-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline.

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

The canonical SMILES for 3-[cyclobutyl(1,3-thiazol-2-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline is C[C@H]1CCCN(Cc2cnc(CNc3cccc(C(c4nccs4)C4CCC4)c3)c(C(F)(F)F)c2)C1.

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

The InChIKey is GPLVADCDNSYFFV-SXMXNQBWSA-N. The full InChI is InChI=1S/C28H33F3N4S/c1-19-5-4-11-35(17-19)18-20-13-24(28(29,30)31)25(34-15-20)16-33-23-9-3-8-22(14-23)26(21-6-2-7-21)27-32-10-12-36-27/h3,8-10,12-15,19,21,26,33H,2,4-7,11,16-18H2,1H3/t19-,26?/m0/s1.

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

3-[cyclobutyl(1,3-thiazol-2-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline has a molecular weight of 514.66 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclobutyl(1,3-thiazol-2-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline is sourced from PubChem (CID 166079366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).