4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2-phenylpropan-2-yl)aniline

C30H28F4N2O3 — CID 44562336

IUPAC4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2-phenylpropan-2-yl)aniline
SMILESCC(C)(Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1)c1ccccc1
InChIInChI=1S/C30H28F4N2O3/c1-30(2,23-6-4-3-5-7-23)35-24-11-8-21(9-12-24)25(18-20-14-16-36(37)17-15-20)22-10-13-26(38-28(31)32)27(19-22)39-29(33)34/h3-17,19,25,28-29,35H,18H2,1-2H3
InChIKeyPEPATKYVXSEWGQ-UHFFFAOYSA-N
MW540.56 g/mol
LogP7.24
Rot. Bonds11

About 4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2-phenylpropan-2-yl)aniline

4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2-phenylpropan-2-yl)aniline (PubChem CID 44562336) has the molecular formula C30H28F4N2O3 and a molecular weight of 540.56 g/mol. Its IUPAC name is 4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2-phenylpropan-2-yl)aniline.

Molecular Properties

Compound Name4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2-phenylpropan-2-yl)aniline
PubChem CID44562336
Molecular FormulaC30H28F4N2O3
Molecular Weight540.56 g/mol
Exact Mass540.20
IUPAC Name4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2-phenylpropan-2-yl)aniline
SMILESCC(C)(Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1)c1ccccc1
InChIInChI=1S/C30H28F4N2O3/c1-30(2,23-6-4-3-5-7-23)35-24-11-8-21(9-12-24)25(18-20-14-16-36(37)17-15-20)22-10-13-26(38-28(31)32)27(19-22)39-29(33)34/h3-17,19,25,28-29,35H,18H2,1-2H3
InChIKeyPEPATKYVXSEWGQ-UHFFFAOYSA-N
XLogP7.24
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2-phenylpropan-2-yl)aniline?
The IUPAC name of 4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2-phenylpropan-2-yl)aniline (CID 44562336) is 4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2-phenylpropan-2-yl)aniline.
What is the SMILES notation for 4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2-phenylpropan-2-yl)aniline?
The canonical SMILES for 4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2-phenylpropan-2-yl)aniline is CC(C)(Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1)c1ccccc1.
What is the InChIKey of 4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2-phenylpropan-2-yl)aniline?
The InChIKey is PEPATKYVXSEWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N2O3/c1-30(2,23-6-4-3-5-7-23)35-24-11-8-21(9-12-24)25(18-20-14-16-36(37)17-15-20)22-10-13-26(38-28(31)32)27(19-22)39-29(33)34/h3-17,19,25,28-29,35H,18H2,1-2H3.
What are the key properties of 4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2-phenylpropan-2-yl)aniline?
4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2-phenylpropan-2-yl)aniline has a molecular weight of 540.56 g/mol, XLogP of 7.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2-phenylpropan-2-yl)aniline is sourced from PubChem (CID 44562336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).