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

C33H32Cl2F4N4O4 — CID 87082899

IUPAC1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-cyclohexylpiperidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3cc([N+](=O)[O-])c(Cl)cc3F)N2c2cc(F)c(N3CCC(C4CCCCC4)CC3)c(F)c2)c(F)cc1Cl
InChIInChI=1S/C33H32Cl2F4N4O4/c34-23-16-25(36)21(14-31(23)42(44)45)29-6-7-30(22-15-32(43(46)47)24(35)17-26(22)37)41(29)20-12-27(38)33(28(39)13-20)40-10-8-19(9-11-40)18-4-2-1-3-5-18/h12-19,29-30H,1-11H2/t29-,30-/m1/s1
InChIKeyOJGOKFBPXVUTGL-LOYHVIPDSA-N
MW695.54 g/mol
LogP10.25
Rot. Bonds7

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

1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-cyclohexylpiperidine (PubChem CID 87082899) has the molecular formula C33H32Cl2F4N4O4 and a molecular weight of 695.54 g/mol. Its IUPAC name is 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-cyclohexylpiperidine.

Molecular Properties

Compound Name1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-cyclohexylpiperidine
PubChem CID87082899
Molecular FormulaC33H32Cl2F4N4O4
Molecular Weight695.54 g/mol
Exact Mass694.17
IUPAC Name1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-cyclohexylpiperidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3cc([N+](=O)[O-])c(Cl)cc3F)N2c2cc(F)c(N3CCC(C4CCCCC4)CC3)c(F)c2)c(F)cc1Cl
InChIInChI=1S/C33H32Cl2F4N4O4/c34-23-16-25(36)21(14-31(23)42(44)45)29-6-7-30(22-15-32(43(46)47)24(35)17-26(22)37)41(29)20-12-27(38)33(28(39)13-20)40-10-8-19(9-11-40)18-4-2-1-3-5-18/h12-19,29-30H,1-11H2/t29-,30-/m1/s1
InChIKeyOJGOKFBPXVUTGL-LOYHVIPDSA-N
XLogP10.25
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.54
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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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-[Bis(4-fluorophenyl)methyl]-4-[(4-chloro-3-nitrophenyl)methyl]piperazine
CID 20298708
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
4-[4-[2,5-Bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluorophenyl]morpholine
CID 76708840
1-[4-[2,5-Bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine
CID 76708904
4-((2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl)-N-tert-butyl-2-fluoroaniline
CID 86652663
1-(4-((2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl)-2,6-difluorophenyl)piperidine
CID 86657191
1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-naphthalen-2-ylpiperidine
CID 87082493
1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-[4-(trifluoromethyl)phenyl]piperazine
CID 87082502
1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,5-difluorophenyl]piperidine
CID 87082567

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-cyclohexylpiperidine?
The IUPAC name of 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-cyclohexylpiperidine (CID 87082899) is 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-cyclohexylpiperidine.
What is the SMILES notation for 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-cyclohexylpiperidine?
The canonical SMILES for 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-cyclohexylpiperidine is O=[N+]([O-])c1cc([C@H]2CC[C@H](c3cc([N+](=O)[O-])c(Cl)cc3F)N2c2cc(F)c(N3CCC(C4CCCCC4)CC3)c(F)c2)c(F)cc1Cl.
What is the InChIKey of 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-cyclohexylpiperidine?
The InChIKey is OJGOKFBPXVUTGL-LOYHVIPDSA-N. The full InChI is InChI=1S/C33H32Cl2F4N4O4/c34-23-16-25(36)21(14-31(23)42(44)45)29-6-7-30(22-15-32(43(46)47)24(35)17-26(22)37)41(29)20-12-27(38)33(28(39)13-20)40-10-8-19(9-11-40)18-4-2-1-3-5-18/h12-19,29-30H,1-11H2/t29-,30-/m1/s1.
What are the key properties of 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-cyclohexylpiperidine?
1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-cyclohexylpiperidine has a molecular weight of 695.54 g/mol, XLogP of 10.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-cyclohexylpiperidine is sourced from PubChem (CID 87082899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).