1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-methylphenyl]piperidine

C28H28Cl2N4O4 — CID 87082807

About 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-methylphenyl]piperidine

1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-methylphenyl]piperidine (PubChem CID 87082807) has the molecular formula C28H28Cl2N4O4 and a molecular weight of 555.46 g/mol. Its IUPAC name is 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-methylphenyl]piperidine.

Molecular Properties

• Compound Name: 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-methylphenyl]piperidine
• PubChem CID: 87082807
• Molecular Formula: C28H28Cl2N4O4
• Molecular Weight: 555.46 g/mol
• Exact Mass: 554.15
• IUPAC Name: 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-methylphenyl]piperidine
• SMILES: Cc1cc(N2[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)CC[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1N1CCCCC1
• InChI: InChI=1S/C28H28Cl2N4O4/c1-18-15-21(7-10-24(18)31-13-3-2-4-14-31)32-25(19-5-8-22(29)27(16-19)33(35)36)11-12-26(32)20-6-9-23(30)28(17-20)34(37)38/h5-10,15-17,25-26H,2-4,11-14H2,1H3/t25-,26-/m1/s1
• InChIKey: SCALMVVGNZHXFI-CLJLJLNGSA-N
• XLogP: 8.19
• TPSA: 92.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.46
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-methylphenyl]piperidine?

The IUPAC name of 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-methylphenyl]piperidine (CID 87082807) is 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-methylphenyl]piperidine.

What is the SMILES notation for 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-methylphenyl]piperidine?

The canonical SMILES for 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-methylphenyl]piperidine is Cc1cc(N2[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)CC[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1N1CCCCC1.

What is the InChIKey of 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-methylphenyl]piperidine?

The InChIKey is SCALMVVGNZHXFI-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H28Cl2N4O4/c1-18-15-21(7-10-24(18)31-13-3-2-4-14-31)32-25(19-5-8-22(29)27(16-19)33(35)36)11-12-26(32)20-6-9-23(30)28(17-20)34(37)38/h5-10,15-17,25-26H,2-4,11-14H2,1H3/t25-,26-/m1/s1.

What are the key properties of 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-methylphenyl]piperidine?

1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-methylphenyl]piperidine has a molecular weight of 555.46 g/mol, XLogP of 8.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-methylphenyl]piperidine is sourced from PubChem (CID 87082807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).