2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]pyridine

C27H20Cl2N4O4 — CID 87083040

IUPAC2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]pyridine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(-c3ccccn3)cc2)ccc1Cl
InChIInChI=1S/C27H20Cl2N4O4/c28-21-10-6-18(15-26(21)32(34)35)24-12-13-25(19-7-11-22(29)27(16-19)33(36)37)31(24)20-8-4-17(5-9-20)23-3-1-2-14-30-23/h1-11,14-16,24-25H,12-13H2/t24-,25-/m1/s1
InChIKeyUPAIQYJQTOQMAL-JWQCQUIFSA-N
MW535.39 g/mol
LogP7.95
Rot. Bonds6

About 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]pyridine

2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]pyridine (PubChem CID 87083040) has the molecular formula C27H20Cl2N4O4 and a molecular weight of 535.39 g/mol. Its IUPAC name is 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]pyridine.

Molecular Properties

Compound Name2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]pyridine
PubChem CID87083040
Molecular FormulaC27H20Cl2N4O4
Molecular Weight535.39 g/mol
Exact Mass534.09
IUPAC Name2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]pyridine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(-c3ccccn3)cc2)ccc1Cl
InChIInChI=1S/C27H20Cl2N4O4/c28-21-10-6-18(15-26(21)32(34)35)24-12-13-25(19-7-11-22(29)27(16-19)33(36)37)31(24)20-8-4-17(5-9-20)23-3-1-2-14-30-23/h1-11,14-16,24-25H,12-13H2/t24-,25-/m1/s1
InChIKeyUPAIQYJQTOQMAL-JWQCQUIFSA-N
XLogP7.95
TPSA102.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.39
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]pyridine?
The IUPAC name of 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]pyridine (CID 87083040) is 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]pyridine.
What is the SMILES notation for 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]pyridine?
The canonical SMILES for 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]pyridine is O=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(-c3ccccn3)cc2)ccc1Cl.
What is the InChIKey of 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]pyridine?
The InChIKey is UPAIQYJQTOQMAL-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H20Cl2N4O4/c28-21-10-6-18(15-26(21)32(34)35)24-12-13-25(19-7-11-22(29)27(16-19)33(36)37)31(24)20-8-4-17(5-9-20)23-3-1-2-14-30-23/h1-11,14-16,24-25H,12-13H2/t24-,25-/m1/s1.
What are the key properties of 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]pyridine?
2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]pyridine has a molecular weight of 535.39 g/mol, XLogP of 7.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]phenyl]pyridine is sourced from PubChem (CID 87083040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).