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

C22H15Cl2F2N3O4 — CID 87082924

IUPAC(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(3,4-difluorophenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(F)c(F)c2)ccc1Cl
InChIInChI=1S/C22H15Cl2F2N3O4/c23-15-4-1-12(9-21(15)28(30)31)19-7-8-20(13-2-5-16(24)22(10-13)29(32)33)27(19)14-3-6-17(25)18(26)11-14/h1-6,9-11,19-20H,7-8H2/t19-,20-/m1/s1
InChIKeyAUFWBJIHEQRCAQ-WOJBJXKFSA-N
MW494.28 g/mol
LogP7.17
Rot. Bonds5

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

(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(3,4-difluorophenyl)pyrrolidine (PubChem CID 87082924) has the molecular formula C22H15Cl2F2N3O4 and a molecular weight of 494.28 g/mol. Its IUPAC name is (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(3,4-difluorophenyl)pyrrolidine.

Molecular Properties

Compound Name(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(3,4-difluorophenyl)pyrrolidine
PubChem CID87082924
Molecular FormulaC22H15Cl2F2N3O4
Molecular Weight494.28 g/mol
Exact Mass493.04
IUPAC Name(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(3,4-difluorophenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(F)c(F)c2)ccc1Cl
InChIInChI=1S/C22H15Cl2F2N3O4/c23-15-4-1-12(9-21(15)28(30)31)19-7-8-20(13-2-5-16(24)22(10-13)29(32)33)27(19)14-3-6-17(25)18(26)11-14/h1-6,9-11,19-20H,7-8H2/t19-,20-/m1/s1
InChIKeyAUFWBJIHEQRCAQ-WOJBJXKFSA-N
XLogP7.17
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.28
LogP ≤ 57.17
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
N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-N-[1-(3,4,5-trifluorophenyl)ethyl]amine
CID 18334146
N-[(4-chlorophenyl)-(3-nitrophenyl)methyl]-N-[1-(2,3,4-trifluorophenyl)ethyl]amine
CID 18334215
N-[(4-Chlorophenyl)-(3-nitrophenyl)methyl]-N-[1-(3,5-difluorophenyl)ethyl]amine
CID 18334265
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
N-[(4-clorophenyl)-(3-nitrophenyl)methyl]-N-[(R)-1-(3,4,5-trifluorophenyl)ethyl]amine
CID 20712483
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

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(3,4-difluorophenyl)pyrrolidine?
The IUPAC name of (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(3,4-difluorophenyl)pyrrolidine (CID 87082924) is (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(3,4-difluorophenyl)pyrrolidine.
What is the SMILES notation for (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(3,4-difluorophenyl)pyrrolidine?
The canonical SMILES for (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(3,4-difluorophenyl)pyrrolidine is O=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(F)c(F)c2)ccc1Cl.
What is the InChIKey of (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(3,4-difluorophenyl)pyrrolidine?
The InChIKey is AUFWBJIHEQRCAQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H15Cl2F2N3O4/c23-15-4-1-12(9-21(15)28(30)31)19-7-8-20(13-2-5-16(24)22(10-13)29(32)33)27(19)14-3-6-17(25)18(26)11-14/h1-6,9-11,19-20H,7-8H2/t19-,20-/m1/s1.
What are the key properties of (2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(3,4-difluorophenyl)pyrrolidine?
(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(3,4-difluorophenyl)pyrrolidine has a molecular weight of 494.28 g/mol, XLogP of 7.17, 5 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-(3,4-difluorophenyl)pyrrolidine is sourced from PubChem (CID 87082924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).