(3S,4R)-N-[[3-bromo-5-[3-(difluoromethoxy)propyl]-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

C27H34BrF2N3O3 — CID 66897037

About (3S,4R)-N-[[3-bromo-5-[3-(difluoromethoxy)propyl]-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

(3S,4R)-N-[[3-bromo-5-[3-(difluoromethoxy)propyl]-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 66897037) has the molecular formula C27H34BrF2N3O3 and a molecular weight of 566.49 g/mol. Its IUPAC name is (3S,4R)-N-[[3-bromo-5-[3-(difluoromethoxy)propyl]-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-[[3-bromo-5-[3-(difluoromethoxy)propyl]-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
• PubChem CID: 66897037
• Molecular Formula: C27H34BrF2N3O3
• Molecular Weight: 566.49 g/mol
• Exact Mass: 565.18
• IUPAC Name: (3S,4R)-N-[[3-bromo-5-[3-(difluoromethoxy)propyl]-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
• SMILES: Cc1c(Br)cc(CN(C(=O)[C@@H]2CNCC[C@H]2c2ccn(C)c(=O)c2)C2CC2)cc1CCCOC(F)F
• InChI: InChI=1S/C27H34BrF2N3O3/c1-17-19(4-3-11-36-27(29)30)12-18(13-24(17)28)16-33(21-5-6-21)26(35)23-15-31-9-7-22(23)20-8-10-32(2)25(34)14-20/h8,10,12-14,21-23,27,31H,3-7,9,11,15-16H2,1-2H3/t22-,23+/m0/s1
• InChIKey: MNUOLBVTKBUGHT-XZOQPEGZSA-N
• XLogP: 4.51
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[[3-bromo-5-[3-(difluoromethoxy)propyl]-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-[[3-bromo-5-[3-(difluoromethoxy)propyl]-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 66897037) is (3S,4R)-N-[[3-bromo-5-[3-(difluoromethoxy)propyl]-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-N-[[3-bromo-5-[3-(difluoromethoxy)propyl]-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The canonical SMILES for (3S,4R)-N-[[3-bromo-5-[3-(difluoromethoxy)propyl]-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is Cc1c(Br)cc(CN(C(=O)[C@@H]2CNCC[C@H]2c2ccn(C)c(=O)c2)C2CC2)cc1CCCOC(F)F.

What is the InChIKey of (3S,4R)-N-[[3-bromo-5-[3-(difluoromethoxy)propyl]-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

The InChIKey is MNUOLBVTKBUGHT-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H34BrF2N3O3/c1-17-19(4-3-11-36-27(29)30)12-18(13-24(17)28)16-33(21-5-6-21)26(35)23-15-31-9-7-22(23)20-8-10-32(2)25(34)14-20/h8,10,12-14,21-23,27,31H,3-7,9,11,15-16H2,1-2H3/t22-,23+/m0/s1.

What are the key properties of (3S,4R)-N-[[3-bromo-5-[3-(difluoromethoxy)propyl]-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?

(3S,4R)-N-[[3-bromo-5-[3-(difluoromethoxy)propyl]-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 566.49 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[[3-bromo-5-[3-(difluoromethoxy)propyl]-4-methylphenyl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 66897037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).