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

C27H22Cl2F4N4O4 — CID 123958240

IUPAC1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4,4-difluoropiperidine
SMILESO=[N+]([O-])c1cc(C2CCC(c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(F)(F)CC3)c(F)c2)ccc1Cl
InChIInChI=1S/C27H22Cl2F4N4O4/c28-18-3-1-15(11-24(18)36(38)39)22-5-6-23(16-2-4-19(29)25(12-16)37(40)41)35(22)17-13-20(30)26(21(31)14-17)34-9-7-27(32,33)8-10-34/h1-4,11-14,22-23H,5-10H2
InChIKeyDACUZKSURJDFHO-UHFFFAOYSA-N
MW613.40 g/mol
LogP8.41
Rot. Bonds6

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

1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4,4-difluoropiperidine (PubChem CID 123958240) has the molecular formula C27H22Cl2F4N4O4 and a molecular weight of 613.40 g/mol. Its IUPAC name is 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4,4-difluoropiperidine.

Molecular Properties

Compound Name1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4,4-difluoropiperidine
PubChem CID123958240
Molecular FormulaC27H22Cl2F4N4O4
Molecular Weight613.40 g/mol
Exact Mass612.10
IUPAC Name1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4,4-difluoropiperidine
SMILESO=[N+]([O-])c1cc(C2CCC(c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(F)(F)CC3)c(F)c2)ccc1Cl
InChIInChI=1S/C27H22Cl2F4N4O4/c28-18-3-1-15(11-24(18)36(38)39)22-5-6-23(16-2-4-19(29)25(12-16)37(40)41)35(22)17-13-20(30)26(21(31)14-17)34-9-7-27(32,33)8-10-34/h1-4,11-14,22-23H,5-10H2
InChIKeyDACUZKSURJDFHO-UHFFFAOYSA-N
XLogP8.41
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 ≤ 58.41
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-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4,4-difluoropiperidine?
The IUPAC name of 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4,4-difluoropiperidine (CID 123958240) is 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4,4-difluoropiperidine.
What is the SMILES notation for 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4,4-difluoropiperidine?
The canonical SMILES for 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4,4-difluoropiperidine is O=[N+]([O-])c1cc(C2CCC(c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(F)(F)CC3)c(F)c2)ccc1Cl.
What is the InChIKey of 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4,4-difluoropiperidine?
The InChIKey is DACUZKSURJDFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F4N4O4/c28-18-3-1-15(11-24(18)36(38)39)22-5-6-23(16-2-4-19(29)25(12-16)37(40)41)35(22)17-13-20(30)26(21(31)14-17)34-9-7-27(32,33)8-10-34/h1-4,11-14,22-23H,5-10H2.
What are the key properties of 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4,4-difluoropiperidine?
1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4,4-difluoropiperidine has a molecular weight of 613.40 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4,4-difluoropiperidine is sourced from PubChem (CID 123958240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).