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

C22H15Cl3FN3O4 — CID 87083229

IUPAC(2R,5R)-1-(4-chloro-3-fluorophenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(Cl)c(F)c2)ccc1Cl
InChIInChI=1S/C22H15Cl3FN3O4/c23-15-6-3-14(11-18(15)26)27-19(12-1-4-16(24)21(9-12)28(30)31)7-8-20(27)13-2-5-17(25)22(10-13)29(32)33/h1-6,9-11,19-20H,7-8H2/t19-,20-/m1/s1
InChIKeyAZJABPQCKHMSJI-WOJBJXKFSA-N
MW510.74 g/mol
LogP7.69
Rot. Bonds5

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

(2R,5R)-1-(4-chloro-3-fluorophenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine (PubChem CID 87083229) has the molecular formula C22H15Cl3FN3O4 and a molecular weight of 510.74 g/mol. Its IUPAC name is (2R,5R)-1-(4-chloro-3-fluorophenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name(2R,5R)-1-(4-chloro-3-fluorophenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine
PubChem CID87083229
Molecular FormulaC22H15Cl3FN3O4
Molecular Weight510.74 g/mol
Exact Mass509.01
IUPAC Name(2R,5R)-1-(4-chloro-3-fluorophenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(Cl)c(F)c2)ccc1Cl
InChIInChI=1S/C22H15Cl3FN3O4/c23-15-6-3-14(11-18(15)26)27-19(12-1-4-16(24)21(9-12)28(30)31)7-8-20(27)13-2-5-17(25)22(10-13)29(32)33/h1-6,9-11,19-20H,7-8H2/t19-,20-/m1/s1
InChIKeyAZJABPQCKHMSJI-WOJBJXKFSA-N
XLogP7.69
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.74
LogP ≤ 57.69
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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Related Compounds

1-[4-[(2R,5R)-2,5-Bis(4-chloro-2-fluoro-5-nitrophenyl)-1-pyrrolidinyl]-2,6-difluorophenyl]-4-(4-fluorophenyl)piperidine
CID 87082554
1-(4-Chloro-3-nitrobenzyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 544705
1-(4-Chloro-3-nitrobenzyl)-4-(2-fluorophenyl)piperazine
CID 2838210
1-(4-Chloro-3-nitrobenzyl)-4-(4-chlorophenyl)piperazine
CID 1376942
1-[Bis(4-fluorophenyl)methyl]-4-[(4-chloro-3-nitrophenyl)methyl]piperazine
CID 20298708
1-[(4-Chloro-3-nitrophenyl)methyl]-4-[[2-(4-fluorophenyl)phenyl]methyl]piperazine
CID 20298744
1-[(4-Chloro-3-nitrophenyl)methyl]-4-[(4-fluorophenyl)-phenylmethyl]piperazine
CID 54430927
2,5-Bis(4-chloro-3-nitrophenyl)-1-(4-fluorophenyl)pyrrolidine
CID 58226593
4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluorophenyl]morpholine
CID 58226705
1-(4-((2R,5R)-2,5-Bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl)-2,6-difluorophenyl)-4-phenylpiperidine
CID 58226833
N-[(4-Chlorophenyl)-(3-nitrophenyl)methyl}-N-[(R)-1-(3-fluorophenyl)ethyl]amine
CID 70190114
4-[4-[2,5-Bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluorophenyl]morpholine
CID 76708840

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-(4-chloro-3-fluorophenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine?
The IUPAC name of (2R,5R)-1-(4-chloro-3-fluorophenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine (CID 87083229) is (2R,5R)-1-(4-chloro-3-fluorophenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine.
What is the SMILES notation for (2R,5R)-1-(4-chloro-3-fluorophenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine?
The canonical SMILES for (2R,5R)-1-(4-chloro-3-fluorophenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine is O=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(Cl)c(F)c2)ccc1Cl.
What is the InChIKey of (2R,5R)-1-(4-chloro-3-fluorophenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine?
The InChIKey is AZJABPQCKHMSJI-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H15Cl3FN3O4/c23-15-6-3-14(11-18(15)26)27-19(12-1-4-16(24)21(9-12)28(30)31)7-8-20(27)13-2-5-17(25)22(10-13)29(32)33/h1-6,9-11,19-20H,7-8H2/t19-,20-/m1/s1.
What are the key properties of (2R,5R)-1-(4-chloro-3-fluorophenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine?
(2R,5R)-1-(4-chloro-3-fluorophenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine has a molecular weight of 510.74 g/mol, XLogP of 7.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-1-(4-chloro-3-fluorophenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine is sourced from PubChem (CID 87083229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).