(2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,5-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide

C28H33Cl2FN4O2 — CID 91118928

About (2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,5-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide

(2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,5-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (PubChem CID 91118928) has the molecular formula C28H33Cl2FN4O2 and a molecular weight of 547.50 g/mol. Its IUPAC name is (2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,5-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,5-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
• PubChem CID: 91118928
• Molecular Formula: C28H33Cl2FN4O2
• Molecular Weight: 547.50 g/mol
• Exact Mass: 546.20
• IUPAC Name: (2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,5-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
• SMILES: Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN3C(=O)CC[C@@H]3C2)CCN1C(=O)N(C)Cc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C28H33Cl2FN4O2/c1-18-11-22(31)3-5-25(18)26-15-23(33-9-10-34-24(17-33)4-6-27(34)36)7-8-35(26)28(37)32(2)16-19-12-20(29)14-21(30)13-19/h3,5,11-14,23-24,26H,4,6-10,15-17H2,1-2H3/t23-,24+,26+/m0/s1
• InChIKey: YRTCUKXPQGVHPH-BFLUCZKCSA-N
• XLogP: 5.51
• TPSA: 47.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,5-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?

The IUPAC name of (2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,5-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (CID 91118928) is (2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,5-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.

What is the SMILES notation for (2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,5-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?

The canonical SMILES for (2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,5-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN3C(=O)CC[C@@H]3C2)CCN1C(=O)N(C)Cc1cc(Cl)cc(Cl)c1.

What is the InChIKey of (2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,5-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?

The InChIKey is YRTCUKXPQGVHPH-BFLUCZKCSA-N. The full InChI is InChI=1S/C28H33Cl2FN4O2/c1-18-11-22(31)3-5-25(18)26-15-23(33-9-10-34-24(17-33)4-6-27(34)36)7-8-35(26)28(37)32(2)16-19-12-20(29)14-21(30)13-19/h3,5,11-14,23-24,26H,4,6-10,15-17H2,1-2H3/t23-,24+,26+/m0/s1.

What are the key properties of (2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,5-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide?

(2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,5-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 547.50 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(3,5-dichlorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 91118928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).