(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1R)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one

C29H27Cl2F3N2O — CID 70644591

About (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1R)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one

(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1R)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one (PubChem CID 70644591) has the molecular formula C29H27Cl2F3N2O and a molecular weight of 547.45 g/mol. Its IUPAC name is (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1R)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one.

Molecular Properties

• Compound Name: (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1R)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one
• PubChem CID: 70644591
• Molecular Formula: C29H27Cl2F3N2O
• Molecular Weight: 547.45 g/mol
• Exact Mass: 546.15
• IUPAC Name: (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1R)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one
• SMILES: C=CCC1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CC(F)(F)F)c2ccccn2)C1=O
• InChI: InChI=1S/C29H27Cl2F3N2O/c1-3-14-28(2)17-23(20-7-6-8-22(31)16-20)26(19-10-12-21(30)13-11-19)36(27(28)37)25(18-29(32,33)34)24-9-4-5-15-35-24/h3-13,15-16,23,25-26H,1,14,17-18H2,2H3/t23-,25-,26-,28?/m1/s1
• InChIKey: ITBKTMMKSADGHU-YOYPHGODSA-N
• XLogP: 8.72
• TPSA: 33.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.45
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1R)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one?

The IUPAC name of (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1R)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one (CID 70644591) is (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1R)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one.

What is the SMILES notation for (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1R)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one?

The canonical SMILES for (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1R)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one is C=CCC1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CC(F)(F)F)c2ccccn2)C1=O.

What is the InChIKey of (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1R)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one?

The InChIKey is ITBKTMMKSADGHU-YOYPHGODSA-N. The full InChI is InChI=1S/C29H27Cl2F3N2O/c1-3-14-28(2)17-23(20-7-6-8-22(31)16-20)26(19-10-12-21(30)13-11-19)36(27(28)37)25(18-29(32,33)34)24-9-4-5-15-35-24/h3-13,15-16,23,25-26H,1,14,17-18H2,2H3/t23-,25-,26-,28?/m1/s1.

What are the key properties of (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1R)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one?

(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1R)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one has a molecular weight of 547.45 g/mol, XLogP of 8.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-[(1R)-3,3,3-trifluoro-1-pyridin-2-ylpropyl]piperidin-2-one is sourced from PubChem (CID 70644591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).