(3S)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one

C20H24F3N3O2 — CID 152826442

About (3S)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one

(3S)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one (PubChem CID 152826442) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is (3S)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one.

Molecular Properties

• Compound Name: (3S)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one
• PubChem CID: 152826442
• Molecular Formula: C20H24F3N3O2
• Molecular Weight: 395.43 g/mol
• Exact Mass: 395.18
• IUPAC Name: (3S)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one
• SMILES: C[C@H]1C[C@@H](CC(=O)[C@@H](N)CO)CN(c2ccc(C(F)(F)F)c3ncccc23)C1
• InChI: InChI=1S/C20H24F3N3O2/c1-12-7-13(8-18(28)16(24)11-27)10-26(9-12)17-5-4-15(20(21,22)23)19-14(17)3-2-6-25-19/h2-6,12-13,16,27H,7-11,24H2,1H3/t12-,13-,16-/m0/s1
• InChIKey: SVEJVTCOBJHEHA-XEZPLFJOSA-N
• XLogP: 2.99
• TPSA: 79.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.43
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one?

The IUPAC name of (3S)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one (CID 152826442) is (3S)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one.

What is the SMILES notation for (3S)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one?

The canonical SMILES for (3S)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one is C[C@H]1C[C@@H](CC(=O)[C@@H](N)CO)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.

What is the InChIKey of (3S)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one?

The InChIKey is SVEJVTCOBJHEHA-XEZPLFJOSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c1-12-7-13(8-18(28)16(24)11-27)10-26(9-12)17-5-4-15(20(21,22)23)19-14(17)3-2-6-25-19/h2-6,12-13,16,27H,7-11,24H2,1H3/t12-,13-,16-/m0/s1.

What are the key properties of (3S)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one?

(3S)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one has a molecular weight of 395.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-hydroxy-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one is sourced from PubChem (CID 152826442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).