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

C29H28Cl2F2N4O4 — CID 87082694

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

1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-3,5-dimethylpiperidine (PubChem CID 87082694) has the molecular formula C29H28Cl2F2N4O4 and a molecular weight of 605.47 g/mol. Its IUPAC name is 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-3,5-dimethylpiperidine.

Molecular Properties

• Compound Name: 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-3,5-dimethylpiperidine
• PubChem CID: 87082694
• Molecular Formula: C29H28Cl2F2N4O4
• Molecular Weight: 605.47 g/mol
• Exact Mass: 604.15
• IUPAC Name: 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-3,5-dimethylpiperidine
• SMILES: CC1CC(C)CN(c2c(F)cc(N3[C@@H](c4ccc(Cl)c([N+](=O)[O-])c4)CC[C@@H]3c3ccc(Cl)c([N+](=O)[O-])c3)cc2F)C1
• InChI: InChI=1S/C29H28Cl2F2N4O4/c1-16-9-17(2)15-34(14-16)29-23(32)12-20(13-24(29)33)35-25(18-3-5-21(30)27(10-18)36(38)39)7-8-26(35)19-4-6-22(31)28(11-19)37(40)41/h3-6,10-13,16-17,25-26H,7-9,14-15H2,1-2H3/t16?,17?,25-,26-/m1/s1
• InChIKey: AYCIMGDGTUGKPT-FAJCVCNRSA-N
• XLogP: 8.65
• TPSA: 92.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.47
LogP ≤ 5	8.65
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]-2,6-difluorophenyl]-3,5-dimethylpiperidine?

The IUPAC name of 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-3,5-dimethylpiperidine (CID 87082694) is 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-3,5-dimethylpiperidine.

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

The canonical SMILES for 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-3,5-dimethylpiperidine is CC1CC(C)CN(c2c(F)cc(N3[C@@H](c4ccc(Cl)c([N+](=O)[O-])c4)CC[C@@H]3c3ccc(Cl)c([N+](=O)[O-])c3)cc2F)C1.

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

The InChIKey is AYCIMGDGTUGKPT-FAJCVCNRSA-N. The full InChI is InChI=1S/C29H28Cl2F2N4O4/c1-16-9-17(2)15-34(14-16)29-23(32)12-20(13-24(29)33)35-25(18-3-5-21(30)27(10-18)36(38)39)7-8-26(35)19-4-6-22(31)28(11-19)37(40)41/h3-6,10-13,16-17,25-26H,7-9,14-15H2,1-2H3/t16?,17?,25-,26-/m1/s1.

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

1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-3,5-dimethylpiperidine has a molecular weight of 605.47 g/mol, XLogP of 8.65, 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]-2,6-difluorophenyl]-3,5-dimethylpiperidine is sourced from PubChem (CID 87082694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).