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

C28H26Cl2FN3O4 — CID 87083087

IUPAC(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexyl-3-fluorophenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(C3CCCCC3)c(F)c2)ccc1Cl
InChIInChI=1S/C28H26Cl2FN3O4/c29-22-10-6-18(14-27(22)33(35)36)25-12-13-26(19-7-11-23(30)28(15-19)34(37)38)32(25)20-8-9-21(24(31)16-20)17-4-2-1-3-5-17/h6-11,14-17,25-26H,1-5,12-13H2/t25-,26-/m1/s1
InChIKeyGRUADXJEYHEUBH-CLJLJLNGSA-N
MW558.44 g/mol
LogP9.08
Rot. Bonds6

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

(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexyl-3-fluorophenyl)pyrrolidine (PubChem CID 87083087) has the molecular formula C28H26Cl2FN3O4 and a molecular weight of 558.44 g/mol. Its IUPAC name is (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexyl-3-fluorophenyl)pyrrolidine.

Molecular Properties

Compound Name(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexyl-3-fluorophenyl)pyrrolidine
PubChem CID87083087
Molecular FormulaC28H26Cl2FN3O4
Molecular Weight558.44 g/mol
Exact Mass557.13
IUPAC Name(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexyl-3-fluorophenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(C3CCCCC3)c(F)c2)ccc1Cl
InChIInChI=1S/C28H26Cl2FN3O4/c29-22-10-6-18(14-27(22)33(35)36)25-12-13-26(19-7-11-23(30)28(15-19)34(37)38)32(25)20-8-9-21(24(31)16-20)17-4-2-1-3-5-17/h6-11,14-17,25-26H,1-5,12-13H2/t25-,26-/m1/s1
InChIKeyGRUADXJEYHEUBH-CLJLJLNGSA-N
XLogP9.08
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.44
LogP ≤ 59.08
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-cyclohexyl-3-fluorophenyl)pyrrolidine?
The IUPAC name of (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexyl-3-fluorophenyl)pyrrolidine (CID 87083087) is (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexyl-3-fluorophenyl)pyrrolidine.
What is the SMILES notation for (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexyl-3-fluorophenyl)pyrrolidine?
The canonical SMILES for (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexyl-3-fluorophenyl)pyrrolidine is O=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(C3CCCCC3)c(F)c2)ccc1Cl.
What is the InChIKey of (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexyl-3-fluorophenyl)pyrrolidine?
The InChIKey is GRUADXJEYHEUBH-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H26Cl2FN3O4/c29-22-10-6-18(14-27(22)33(35)36)25-12-13-26(19-7-11-23(30)28(15-19)34(37)38)32(25)20-8-9-21(24(31)16-20)17-4-2-1-3-5-17/h6-11,14-17,25-26H,1-5,12-13H2/t25-,26-/m1/s1.
What are the key properties of (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexyl-3-fluorophenyl)pyrrolidine?
(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexyl-3-fluorophenyl)pyrrolidine has a molecular weight of 558.44 g/mol, XLogP of 9.08, 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-cyclohexyl-3-fluorophenyl)pyrrolidine is sourced from PubChem (CID 87083087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).