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

C33H24Cl2F7N5O4 — CID 87082502

IUPAC1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-[4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3cc([N+](=O)[O-])c(Cl)cc3F)N2c2cc(F)c(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)c(F)c2)c(F)cc1Cl
InChIInChI=1S/C33H24Cl2F7N5O4/c34-22-15-24(36)20(13-30(22)46(48)49)28-5-6-29(21-14-31(47(50)51)23(35)16-25(21)37)45(28)19-11-26(38)32(27(39)12-19)44-9-7-43(8-10-44)18-3-1-17(2-4-18)33(40,41)42/h1-4,11-16,28-29H,5-10H2/t28-,29-/m1/s1
InChIKeyHRVZZZTVDFMSOK-FQLXRVMXSA-N
MW758.48 g/mol
LogP9.79
Rot. Bonds7

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

1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-[4-(trifluoromethyl)phenyl]piperazine (PubChem CID 87082502) has the molecular formula C33H24Cl2F7N5O4 and a molecular weight of 758.48 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-[4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-[4-(trifluoromethyl)phenyl]piperazine
PubChem CID87082502
Molecular FormulaC33H24Cl2F7N5O4
Molecular Weight758.48 g/mol
Exact Mass757.11
IUPAC Name1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-[4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3cc([N+](=O)[O-])c(Cl)cc3F)N2c2cc(F)c(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)c(F)c2)c(F)cc1Cl
InChIInChI=1S/C33H24Cl2F7N5O4/c34-22-15-24(36)20(13-30(22)46(48)49)28-5-6-29(21-14-31(47(50)51)23(35)16-25(21)37)45(28)19-11-26(38)32(27(39)12-19)44-9-7-43(8-10-44)18-3-1-17(2-4-18)33(40,41)42/h1-4,11-16,28-29H,5-10H2/t28-,29-/m1/s1
InChIKeyHRVZZZTVDFMSOK-FQLXRVMXSA-N
XLogP9.79
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.48
LogP ≤ 59.79
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'}

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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-Chlorophenyl)(phenyl)methyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine
CID 4649596
1-[Bis(4-fluorophenyl)methyl]-4-[(4-chloro-3-nitrophenyl)methyl]piperazine
CID 20298708
N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-methyl-6-nitro-4-(trifluoromethyl)aniline;N-[(2-chloro-6-fluorophenyl)methyl]-N-fluoroethanamine;2-chloro-1-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 53925461
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
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

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-[4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 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) is 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-[4-(trifluoromethyl)phenyl]piperazine.
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-[4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-[4-(trifluoromethyl)phenyl]piperazine is O=[N+]([O-])c1cc([C@H]2CC[C@H](c3cc([N+](=O)[O-])c(Cl)cc3F)N2c2cc(F)c(N3CCN(c4ccc(C(F)(F)F)cc4)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-[4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is HRVZZZTVDFMSOK-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H24Cl2F7N5O4/c34-22-15-24(36)20(13-30(22)46(48)49)28-5-6-29(21-14-31(47(50)51)23(35)16-25(21)37)45(28)19-11-26(38)32(27(39)12-19)44-9-7-43(8-10-44)18-3-1-17(2-4-18)33(40,41)42/h1-4,11-16,28-29H,5-10H2/t28-,29-/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-[4-(trifluoromethyl)phenyl]piperazine?
1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-[4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 758.48 g/mol, XLogP of 9.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-[4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 87082502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).