5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)propan-2-ylsulfonyl]pyridine

C29H25F5N2O5S — CID 18354742

IUPAC5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)propan-2-ylsulfonyl]pyridine
SMILESCC(C)(c1ccc(F)cc1)S(=O)(=O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIInChI=1S/C29H25F5N2O5S/c1-29(2,21-5-7-22(30)8-6-21)42(38,39)26-10-4-20(17-35-26)23(15-18-11-13-36(37)14-12-18)19-3-9-24(40-27(31)32)25(16-19)41-28(33)34/h3-14,16-17,23,27-28H,15H2,1-2H3
InChIKeyWNEKFZAKBOCOOE-UHFFFAOYSA-N
MW608.59 g/mol
LogP6.14
Rot. Bonds11

About 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)propan-2-ylsulfonyl]pyridine

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)propan-2-ylsulfonyl]pyridine (PubChem CID 18354742) has the molecular formula C29H25F5N2O5S and a molecular weight of 608.59 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)propan-2-ylsulfonyl]pyridine.

Molecular Properties

Compound Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)propan-2-ylsulfonyl]pyridine
PubChem CID18354742
Molecular FormulaC29H25F5N2O5S
Molecular Weight608.59 g/mol
Exact Mass608.14
IUPAC Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)propan-2-ylsulfonyl]pyridine
SMILESCC(C)(c1ccc(F)cc1)S(=O)(=O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIInChI=1S/C29H25F5N2O5S/c1-29(2,21-5-7-22(30)8-6-21)42(38,39)26-10-4-20(17-35-26)23(15-18-11-13-36(37)14-12-18)19-3-9-24(40-27(31)32)25(16-19)41-28(33)34/h3-14,16-17,23,27-28H,15H2,1-2H3
InChIKeyWNEKFZAKBOCOOE-UHFFFAOYSA-N
XLogP6.14
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.59
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)propan-2-ylsulfonyl]pyridine?
The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)propan-2-ylsulfonyl]pyridine (CID 18354742) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)propan-2-ylsulfonyl]pyridine.
What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)propan-2-ylsulfonyl]pyridine?
The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)propan-2-ylsulfonyl]pyridine is CC(C)(c1ccc(F)cc1)S(=O)(=O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1.
What is the InChIKey of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)propan-2-ylsulfonyl]pyridine?
The InChIKey is WNEKFZAKBOCOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F5N2O5S/c1-29(2,21-5-7-22(30)8-6-21)42(38,39)26-10-4-20(17-35-26)23(15-18-11-13-36(37)14-12-18)19-3-9-24(40-27(31)32)25(16-19)41-28(33)34/h3-14,16-17,23,27-28H,15H2,1-2H3.
What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)propan-2-ylsulfonyl]pyridine?
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)propan-2-ylsulfonyl]pyridine has a molecular weight of 608.59 g/mol, XLogP of 6.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)propan-2-ylsulfonyl]pyridine is sourced from PubChem (CID 18354742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).