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

C33H28Cl2F2N4O4 — CID 58226833

IUPAC1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)ccc1Cl
InChIInChI=1S/C33H28Cl2F2N4O4/c34-25-8-6-22(16-31(25)40(42)43)29-10-11-30(23-7-9-26(35)32(17-23)41(44)45)39(29)24-18-27(36)33(28(37)19-24)38-14-12-21(13-15-38)20-4-2-1-3-5-20/h1-9,16-19,21,29-30H,10-15H2/t29-,30-/m1/s1
InChIKeyZTDQZQZZCBRRFJ-LOYHVIPDSA-N
MW653.51 g/mol
LogP9.55
Rot. Bonds7

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

1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine (PubChem CID 58226833) has the molecular formula C33H28Cl2F2N4O4 and a molecular weight of 653.51 g/mol. Its IUPAC name is 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine.

Molecular Properties

Compound Name1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine
PubChem CID58226833
Molecular FormulaC33H28Cl2F2N4O4
Molecular Weight653.51 g/mol
Exact Mass652.15
IUPAC Name1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)ccc1Cl
InChIInChI=1S/C33H28Cl2F2N4O4/c34-25-8-6-22(16-31(25)40(42)43)29-10-11-30(23-7-9-26(35)32(17-23)41(44)45)39(29)24-18-27(36)33(28(37)19-24)38-14-12-21(13-15-38)20-4-2-1-3-5-20/h1-9,16-19,21,29-30H,10-15H2/t29-,30-/m1/s1
InChIKeyZTDQZQZZCBRRFJ-LOYHVIPDSA-N
XLogP9.55
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.51
LogP ≤ 59.55
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?
The IUPAC name of 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine (CID 58226833) is 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine.
What is the SMILES notation for 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?
The canonical SMILES for 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine is O=[N+]([O-])c1cc([C@H]2CC[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)ccc1Cl.
What is the InChIKey of 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?
The InChIKey is ZTDQZQZZCBRRFJ-LOYHVIPDSA-N. The full InChI is InChI=1S/C33H28Cl2F2N4O4/c34-25-8-6-22(16-31(25)40(42)43)29-10-11-30(23-7-9-26(35)32(17-23)41(44)45)39(29)24-18-27(36)33(28(37)19-24)38-14-12-21(13-15-38)20-4-2-1-3-5-20/h1-9,16-19,21,29-30H,10-15H2/t29-,30-/m1/s1.
What are the key properties of 1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?
1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine has a molecular weight of 653.51 g/mol, XLogP of 9.55, 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-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine is sourced from PubChem (CID 58226833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).