(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexylphenyl)pyrrolidine

C28H27Cl2N3O4 — CID 58226650

IUPAC(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexylphenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(C3CCCCC3)cc2)ccc1Cl
InChIInChI=1S/C28H27Cl2N3O4/c29-23-12-8-20(16-27(23)32(34)35)25-14-15-26(21-9-13-24(30)28(17-21)33(36)37)31(25)22-10-6-19(7-11-22)18-4-2-1-3-5-18/h6-13,16-18,25-26H,1-5,14-15H2/t25-,26-/m1/s1
InChIKeyQSDFVHFZOCCNNB-CLJLJLNGSA-N
MW540.45 g/mol
LogP8.94
Rot. Bonds6

About (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexylphenyl)pyrrolidine

(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexylphenyl)pyrrolidine (PubChem CID 58226650) has the molecular formula C28H27Cl2N3O4 and a molecular weight of 540.45 g/mol. Its IUPAC name is (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexylphenyl)pyrrolidine.

Molecular Properties

Compound Name(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexylphenyl)pyrrolidine
PubChem CID58226650
Molecular FormulaC28H27Cl2N3O4
Molecular Weight540.45 g/mol
Exact Mass539.14
IUPAC Name(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexylphenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(C3CCCCC3)cc2)ccc1Cl
InChIInChI=1S/C28H27Cl2N3O4/c29-23-12-8-20(16-27(23)32(34)35)25-14-15-26(21-9-13-24(30)28(17-21)33(36)37)31(25)22-10-6-19(7-11-22)18-4-2-1-3-5-18/h6-13,16-18,25-26H,1-5,14-15H2/t25-,26-/m1/s1
InChIKeyQSDFVHFZOCCNNB-CLJLJLNGSA-N
XLogP8.94
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.45
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexylphenyl)pyrrolidine?
The IUPAC name of (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexylphenyl)pyrrolidine (CID 58226650) is (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexylphenyl)pyrrolidine.
What is the SMILES notation for (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexylphenyl)pyrrolidine?
The canonical SMILES for (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexylphenyl)pyrrolidine is O=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(C3CCCCC3)cc2)ccc1Cl.
What is the InChIKey of (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexylphenyl)pyrrolidine?
The InChIKey is QSDFVHFZOCCNNB-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H27Cl2N3O4/c29-23-12-8-20(16-27(23)32(34)35)25-14-15-26(21-9-13-24(30)28(17-21)33(36)37)31(25)22-10-6-19(7-11-22)18-4-2-1-3-5-18/h6-13,16-18,25-26H,1-5,14-15H2/t25-,26-/m1/s1.
What are the key properties of (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexylphenyl)pyrrolidine?
(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexylphenyl)pyrrolidine has a molecular weight of 540.45 g/mol, XLogP of 8.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexylphenyl)pyrrolidine is sourced from PubChem (CID 58226650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).