1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine

C27H24Cl2F2N4O4 — CID 123325148

About 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine

1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine (PubChem CID 123325148) has the molecular formula C27H24Cl2F2N4O4 and a molecular weight of 577.42 g/mol. Its IUPAC name is 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine.

Molecular Properties

• Compound Name: 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine
• PubChem CID: 123325148
• Molecular Formula: C27H24Cl2F2N4O4
• Molecular Weight: 577.42 g/mol
• Exact Mass: 576.11
• IUPAC Name: 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine
• SMILES: O=[N+]([O-])c1cc(C2CCC(c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCCCC3)c(F)c2)ccc1Cl
• InChI: InChI=1S/C27H24Cl2F2N4O4/c28-19-6-4-16(12-25(19)34(36)37)23-8-9-24(17-5-7-20(29)26(13-17)35(38)39)33(23)18-14-21(30)27(22(31)15-18)32-10-2-1-3-11-32/h4-7,12-15,23-24H,1-3,8-11H2
• InChIKey: MINVJEHEFCCVDV-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 92.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.42
LogP ≤ 5	8.16
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-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine?

The IUPAC name of 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine (CID 123325148) is 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine.

What is the SMILES notation for 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine?

The canonical SMILES for 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine is O=[N+]([O-])c1cc(C2CCC(c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCCCC3)c(F)c2)ccc1Cl.

What is the InChIKey of 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine?

The InChIKey is MINVJEHEFCCVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F2N4O4/c28-19-6-4-16(12-25(19)34(36)37)23-8-9-24(17-5-7-20(29)26(13-17)35(38)39)33(23)18-14-21(30)27(22(31)15-18)32-10-2-1-3-11-32/h4-7,12-15,23-24H,1-3,8-11H2.

What are the key properties of 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine?

1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine has a molecular weight of 577.42 g/mol, XLogP of 8.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine is sourced from PubChem (CID 123325148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).