(3R)-3-[6-[(3R,4R)-3-fluoro-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione

C28H27F4N3O3 — CID 177016682

About (3R)-3-[6-[(3R,4R)-3-fluoro-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione

(3R)-3-[6-[(3R,4R)-3-fluoro-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione (PubChem CID 177016682) has the molecular formula C28H27F4N3O3 and a molecular weight of 529.53 g/mol. Its IUPAC name is (3R)-3-[6-[(3R,4R)-3-fluoro-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[6-[(3R,4R)-3-fluoro-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
• PubChem CID: 177016682
• Molecular Formula: C28H27F4N3O3
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.20
• IUPAC Name: (3R)-3-[6-[(3R,4R)-3-fluoro-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
• SMILES: C[C@@]1(F)CN(Cc2ccc(C(F)(F)F)cc2)CC[C@@]1(O)c1ccc2ncc([C@H]3CCC(=O)NC3=O)cc2c1
• InChI: InChI=1S/C28H27F4N3O3/c1-26(29)16-35(15-17-2-4-20(5-3-17)28(30,31)32)11-10-27(26,38)21-6-8-23-18(13-21)12-19(14-33-23)22-7-9-24(36)34-25(22)37/h2-6,8,12-14,22,38H,7,9-11,15-16H2,1H3,(H,34,36,37)/t22-,26-,27-/m1/s1
• InChIKey: SQOHUCLLCZJZNG-GDKKVTFASA-N
• XLogP: 4.60
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-[(3R,4R)-3-fluoro-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[6-[(3R,4R)-3-fluoro-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione (CID 177016682) is (3R)-3-[6-[(3R,4R)-3-fluoro-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[6-[(3R,4R)-3-fluoro-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[6-[(3R,4R)-3-fluoro-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione is C[C@@]1(F)CN(Cc2ccc(C(F)(F)F)cc2)CC[C@@]1(O)c1ccc2ncc([C@H]3CCC(=O)NC3=O)cc2c1.

What is the InChIKey of (3R)-3-[6-[(3R,4R)-3-fluoro-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

The InChIKey is SQOHUCLLCZJZNG-GDKKVTFASA-N. The full InChI is InChI=1S/C28H27F4N3O3/c1-26(29)16-35(15-17-2-4-20(5-3-17)28(30,31)32)11-10-27(26,38)21-6-8-23-18(13-21)12-19(14-33-23)22-7-9-24(36)34-25(22)37/h2-6,8,12-14,22,38H,7,9-11,15-16H2,1H3,(H,34,36,37)/t22-,26-,27-/m1/s1.

What are the key properties of (3R)-3-[6-[(3R,4R)-3-fluoro-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

(3R)-3-[6-[(3R,4R)-3-fluoro-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione has a molecular weight of 529.53 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[6-[(3R,4R)-3-fluoro-4-hydroxy-3-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177016682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).