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

C25H20Cl2FN3O4 — CID 87083028

IUPAC(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropyl-2-fluorophenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(C3CC3)cc2F)ccc1Cl
InChIInChI=1S/C25H20Cl2FN3O4/c26-18-6-3-16(12-24(18)30(32)33)21-9-10-22(17-4-7-19(27)25(13-17)31(34)35)29(21)23-8-5-15(11-20(23)28)14-1-2-14/h3-8,11-14,21-22H,1-2,9-10H2/t21-,22-/m1/s1
InChIKeyUURGBVZVPLTKGG-FGZHOGPDSA-N
MW516.36 g/mol
LogP7.91
Rot. Bonds6

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

(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropyl-2-fluorophenyl)pyrrolidine (PubChem CID 87083028) has the molecular formula C25H20Cl2FN3O4 and a molecular weight of 516.36 g/mol. Its IUPAC name is (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropyl-2-fluorophenyl)pyrrolidine.

Molecular Properties

Compound Name(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropyl-2-fluorophenyl)pyrrolidine
PubChem CID87083028
Molecular FormulaC25H20Cl2FN3O4
Molecular Weight516.36 g/mol
Exact Mass515.08
IUPAC Name(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropyl-2-fluorophenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(C3CC3)cc2F)ccc1Cl
InChIInChI=1S/C25H20Cl2FN3O4/c26-18-6-3-16(12-24(18)30(32)33)21-9-10-22(17-4-7-19(27)25(13-17)31(34)35)29(21)23-8-5-15(11-20(23)28)14-1-2-14/h3-8,11-14,21-22H,1-2,9-10H2/t21-,22-/m1/s1
InChIKeyUURGBVZVPLTKGG-FGZHOGPDSA-N
XLogP7.91
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.36
LogP ≤ 57.91
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-cyclopropyl-2-fluorophenyl)pyrrolidine?
The IUPAC name of (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropyl-2-fluorophenyl)pyrrolidine (CID 87083028) is (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropyl-2-fluorophenyl)pyrrolidine.
What is the SMILES notation for (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropyl-2-fluorophenyl)pyrrolidine?
The canonical SMILES for (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropyl-2-fluorophenyl)pyrrolidine is O=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(C3CC3)cc2F)ccc1Cl.
What is the InChIKey of (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropyl-2-fluorophenyl)pyrrolidine?
The InChIKey is UURGBVZVPLTKGG-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H20Cl2FN3O4/c26-18-6-3-16(12-24(18)30(32)33)21-9-10-22(17-4-7-19(27)25(13-17)31(34)35)29(21)23-8-5-15(11-20(23)28)14-1-2-14/h3-8,11-14,21-22H,1-2,9-10H2/t21-,22-/m1/s1.
What are the key properties of (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropyl-2-fluorophenyl)pyrrolidine?
(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclopropyl-2-fluorophenyl)pyrrolidine has a molecular weight of 516.36 g/mol, XLogP of 7.91, 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-cyclopropyl-2-fluorophenyl)pyrrolidine is sourced from PubChem (CID 87083028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).