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

C27H22Cl2F4N4O4 — CID 86657191

IUPAC1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3cc([N+](=O)[O-])c(Cl)cc3F)N2c2cc(F)c(N3CCCCC3)c(F)c2)c(F)cc1Cl
InChIInChI=1S/C27H22Cl2F4N4O4/c28-17-12-19(30)15(10-25(17)36(38)39)23-4-5-24(16-11-26(37(40)41)18(29)13-20(16)31)35(23)14-8-21(32)27(22(33)9-14)34-6-2-1-3-7-34/h8-13,23-24H,1-7H2/t23-,24-/m1/s1
InChIKeySXEUFKYPHFBESV-DNQXCXABSA-N
MW613.40 g/mol
LogP8.44
Rot. Bonds6

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

1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine (PubChem CID 86657191) has the molecular formula C27H22Cl2F4N4O4 and a molecular weight of 613.40 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]piperidine.

Molecular Properties

Compound Name1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine
PubChem CID86657191
Molecular FormulaC27H22Cl2F4N4O4
Molecular Weight613.40 g/mol
Exact Mass612.10
IUPAC Name1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine
SMILESO=[N+]([O-])c1cc([C@H]2CC[C@H](c3cc([N+](=O)[O-])c(Cl)cc3F)N2c2cc(F)c(N3CCCCC3)c(F)c2)c(F)cc1Cl
InChIInChI=1S/C27H22Cl2F4N4O4/c28-17-12-19(30)15(10-25(17)36(38)39)23-4-5-24(16-11-26(37(40)41)18(29)13-20(16)31)35(23)14-8-21(32)27(22(33)9-14)34-6-2-1-3-7-34/h8-13,23-24H,1-7H2/t23-,24-/m1/s1
InChIKeySXEUFKYPHFBESV-DNQXCXABSA-N
XLogP8.44
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.40
LogP ≤ 58.44
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]piperidine?
The IUPAC name of 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine (CID 86657191) is 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine.
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]piperidine?
The canonical SMILES for 1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine is O=[N+]([O-])c1cc([C@H]2CC[C@H](c3cc([N+](=O)[O-])c(Cl)cc3F)N2c2cc(F)c(N3CCCCC3)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]piperidine?
The InChIKey is SXEUFKYPHFBESV-DNQXCXABSA-N. The full InChI is InChI=1S/C27H22Cl2F4N4O4/c28-17-12-19(30)15(10-25(17)36(38)39)23-4-5-24(16-11-26(37(40)41)18(29)13-20(16)31)35(23)14-8-21(32)27(22(33)9-14)34-6-2-1-3-7-34/h8-13,23-24H,1-7H2/t23-,24-/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]piperidine?
1-[4-[(2R,5R)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine has a molecular weight of 613.40 g/mol, XLogP of 8.44, 6 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]piperidine is sourced from PubChem (CID 86657191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).