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

C31H30Cl2F4N4O4 — CID 123275360

IUPAC1-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-tert-butylpiperidine
SMILESCC(C)(C)C1CCN(c2c(F)cc(N3C(c4cc([N+](=O)[O-])c(Cl)cc4F)CCC3c3cc([N+](=O)[O-])c(Cl)cc3F)cc2F)CC1
InChIInChI=1S/C31H30Cl2F4N4O4/c1-31(2,3)16-6-8-38(9-7-16)30-24(36)10-17(11-25(30)37)39-26(18-12-28(40(42)43)20(32)14-22(18)34)4-5-27(39)19-13-29(41(44)45)21(33)15-23(19)35/h10-16,26-27H,4-9H2,1-3H3
InChIKeyHQTWOUKJYYIPBM-UHFFFAOYSA-N
MW669.50 g/mol
LogP9.71
Rot. Bonds6

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

1-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-tert-butylpiperidine (PubChem CID 123275360) has the molecular formula C31H30Cl2F4N4O4 and a molecular weight of 669.50 g/mol. Its IUPAC name is 1-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-tert-butylpiperidine.

Molecular Properties

Compound Name1-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-tert-butylpiperidine
PubChem CID123275360
Molecular FormulaC31H30Cl2F4N4O4
Molecular Weight669.50 g/mol
Exact Mass668.16
IUPAC Name1-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-tert-butylpiperidine
SMILESCC(C)(C)C1CCN(c2c(F)cc(N3C(c4cc([N+](=O)[O-])c(Cl)cc4F)CCC3c3cc([N+](=O)[O-])c(Cl)cc3F)cc2F)CC1
InChIInChI=1S/C31H30Cl2F4N4O4/c1-31(2,3)16-6-8-38(9-7-16)30-24(36)10-17(11-25(30)37)39-26(18-12-28(40(42)43)20(32)14-22(18)34)4-5-27(39)19-13-29(41(44)45)21(33)15-23(19)35/h10-16,26-27H,4-9H2,1-3H3
InChIKeyHQTWOUKJYYIPBM-UHFFFAOYSA-N
XLogP9.71
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.50
LogP ≤ 59.71
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-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-tert-butylpiperidine?
The IUPAC name of 1-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-tert-butylpiperidine (CID 123275360) is 1-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-tert-butylpiperidine.
What is the SMILES notation for 1-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-tert-butylpiperidine?
The canonical SMILES for 1-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-tert-butylpiperidine is CC(C)(C)C1CCN(c2c(F)cc(N3C(c4cc([N+](=O)[O-])c(Cl)cc4F)CCC3c3cc([N+](=O)[O-])c(Cl)cc3F)cc2F)CC1.
What is the InChIKey of 1-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-tert-butylpiperidine?
The InChIKey is HQTWOUKJYYIPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2F4N4O4/c1-31(2,3)16-6-8-38(9-7-16)30-24(36)10-17(11-25(30)37)39-26(18-12-28(40(42)43)20(32)14-22(18)34)4-5-27(39)19-13-29(41(44)45)21(33)15-23(19)35/h10-16,26-27H,4-9H2,1-3H3.
What are the key properties of 1-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-tert-butylpiperidine?
1-[4-[2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-tert-butylpiperidine has a molecular weight of 669.50 g/mol, XLogP of 9.71, 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-2-fluoro-5-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-tert-butylpiperidine is sourced from PubChem (CID 123275360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).