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

C33H26Cl2F4N4O4 — CID 87082568

IUPAC1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine
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/C33H26Cl2F4N4O4/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/h1-5,12-17,19,29-30H,6-11H2/t29-,30-/m1/s1
InChIKeyBSSCCCDGFWWZEH-LOYHVIPDSA-N
MW689.49 g/mol
LogP9.83
Rot. Bonds7

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

1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine (PubChem CID 87082568) has the molecular formula C33H26Cl2F4N4O4 and a molecular weight of 689.49 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-phenylpiperidine.

Molecular Properties

Compound Name1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine
PubChem CID87082568
Molecular FormulaC33H26Cl2F4N4O4
Molecular Weight689.49 g/mol
Exact Mass688.13
IUPAC Name1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine
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/C33H26Cl2F4N4O4/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/h1-5,12-17,19,29-30H,6-11H2/t29-,30-/m1/s1
InChIKeyBSSCCCDGFWWZEH-LOYHVIPDSA-N
XLogP9.83
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.49
LogP ≤ 59.83
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-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?
The IUPAC name of 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine (CID 87082568) is 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine.
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-phenylpiperidine?
The canonical SMILES for 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine 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-phenylpiperidine?
The InChIKey is BSSCCCDGFWWZEH-LOYHVIPDSA-N. The full InChI is InChI=1S/C33H26Cl2F4N4O4/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/h1-5,12-17,19,29-30H,6-11H2/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-phenylpiperidine?
1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine has a molecular weight of 689.49 g/mol, XLogP of 9.83, 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-phenylpiperidine is sourced from PubChem (CID 87082568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).