4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine

C32H26Cl2F2N4O5 — CID 87083025

IUPAC4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCOC(c4ccccc4)C3)c(F)c2)ccc1Cl
InChIInChI=1S/C32H26Cl2F2N4O5/c33-23-8-6-20(14-29(23)39(41)42)27-10-11-28(21-7-9-24(34)30(15-21)40(43)44)38(27)22-16-25(35)32(26(36)17-22)37-12-13-45-31(18-37)19-4-2-1-3-5-19/h1-9,14-17,27-28,31H,10-13,18H2/t27-,28-,31?/m1/s1
InChIKeyFLFQKDFYRKOFLT-GSHKWTBTSA-N
MW655.49 g/mol
LogP8.75
Rot. Bonds7

About 4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine

4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine (PubChem CID 87083025) has the molecular formula C32H26Cl2F2N4O5 and a molecular weight of 655.49 g/mol. Its IUPAC name is 4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine.

Molecular Properties

Compound Name4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine
PubChem CID87083025
Molecular FormulaC32H26Cl2F2N4O5
Molecular Weight655.49 g/mol
Exact Mass654.12
IUPAC Name4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCOC(c4ccccc4)C3)c(F)c2)ccc1Cl
InChIInChI=1S/C32H26Cl2F2N4O5/c33-23-8-6-20(14-29(23)39(41)42)27-10-11-28(21-7-9-24(34)30(15-21)40(43)44)38(27)22-16-25(35)32(26(36)17-22)37-12-13-45-31(18-37)19-4-2-1-3-5-19/h1-9,14-17,27-28,31H,10-13,18H2/t27-,28-,31?/m1/s1
InChIKeyFLFQKDFYRKOFLT-GSHKWTBTSA-N
XLogP8.75
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.49
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine
CID 123325148
1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4,4-difluoropiperidine
CID 123958240
6-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-6-azaspiro[2.5]octane
CID 123508131
1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-3,5-dimethylpiperidine
CID 87082694
1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-(4-methoxyphenyl)piperidine
CID 123790861
(2R,5R)-1-(4-chloro-3-fluorophenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine
CID 87083229
1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine
CID 87082568
(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(3,4-difluorophenyl)pyrrolidine
CID 87082924
2-[1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidin-2-yl]pyridine
CID 88920152
(2R)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2-phenylmorpholine
CID 97015229
1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine;tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-5-[4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-nitrophenyl]pyrrolidin-2-yl]-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 158207720
5-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine
CID 87320161

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine?
The IUPAC name of 4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine (CID 87083025) is 4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine.
What is the SMILES notation for 4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine?
The canonical SMILES for 4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine is O=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCOC(c4ccccc4)C3)c(F)c2)ccc1Cl.
What is the InChIKey of 4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine?
The InChIKey is FLFQKDFYRKOFLT-GSHKWTBTSA-N. The full InChI is InChI=1S/C32H26Cl2F2N4O5/c33-23-8-6-20(14-29(23)39(41)42)27-10-11-28(21-7-9-24(34)30(15-21)40(43)44)38(27)22-16-25(35)32(26(36)17-22)37-12-13-45-31(18-37)19-4-2-1-3-5-19/h1-9,14-17,27-28,31H,10-13,18H2/t27-,28-,31?/m1/s1.
What are the key properties of 4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine?
4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine has a molecular weight of 655.49 g/mol, XLogP of 8.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine is sourced from PubChem (CID 87083025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).