(3R)-3-amino-3-(4-chlorophenyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

C24H28ClF3N2O3S — CID 59447246

About (3R)-3-amino-3-(4-chlorophenyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one

(3R)-3-amino-3-(4-chlorophenyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 59447246) has the molecular formula C24H28ClF3N2O3S and a molecular weight of 517.01 g/mol. Its IUPAC name is (3R)-3-amino-3-(4-chlorophenyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-3-(4-chlorophenyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 59447246
• Molecular Formula: C24H28ClF3N2O3S
• Molecular Weight: 517.01 g/mol
• Exact Mass: 516.15
• IUPAC Name: (3R)-3-amino-3-(4-chlorophenyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
• SMILES: CC(C)(C1CCN(C(=O)C[C@@H](N)c2ccc(Cl)cc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H28ClF3N2O3S/c1-23(2,34(32,33)20-5-3-4-18(14-20)24(26,27)28)17-10-12-30(13-11-17)22(31)15-21(29)16-6-8-19(25)9-7-16/h3-9,14,17,21H,10-13,15,29H2,1-2H3/t21-/m1/s1
• InChIKey: GRFYXGDUDFZGCA-OAQYLSRUSA-N
• XLogP: 5.24
• TPSA: 80.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.01
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(4-chlorophenyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of (3R)-3-amino-3-(4-chlorophenyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one (CID 59447246) is (3R)-3-amino-3-(4-chlorophenyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for (3R)-3-amino-3-(4-chlorophenyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for (3R)-3-amino-3-(4-chlorophenyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is CC(C)(C1CCN(C(=O)C[C@@H](N)c2ccc(Cl)cc2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of (3R)-3-amino-3-(4-chlorophenyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?

The InChIKey is GRFYXGDUDFZGCA-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28ClF3N2O3S/c1-23(2,34(32,33)20-5-3-4-18(14-20)24(26,27)28)17-10-12-30(13-11-17)22(31)15-21(29)16-6-8-19(25)9-7-16/h3-9,14,17,21H,10-13,15,29H2,1-2H3/t21-/m1/s1.

What are the key properties of (3R)-3-amino-3-(4-chlorophenyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one?

(3R)-3-amino-3-(4-chlorophenyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 517.01 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-3-(4-chlorophenyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 59447246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).