N-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide

C22H20F2N2O3 — CID 67196995

IUPACN-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(NCC(COCc1cc(F)cc(F)c1)c1ccccc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C22H20F2N2O3/c23-20-10-16(11-21(24)12-20)14-29-15-19(17-4-2-1-3-5-17)13-25-22(27)18-6-8-26(28)9-7-18/h1-12,19H,13-15H2,(H,25,27)
InChIKeyLUUPUZUXFWLNND-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.33
Rot. Bonds8

About N-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 67196995) has the molecular formula C22H20F2N2O3 and a molecular weight of 398.41 g/mol. Its IUPAC name is N-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID67196995
Molecular FormulaC22H20F2N2O3
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC NameN-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESO=C(NCC(COCc1cc(F)cc(F)c1)c1ccccc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C22H20F2N2O3/c23-20-10-16(11-21(24)12-20)14-29-15-19(17-4-2-1-3-5-17)13-25-22(27)18-6-8-26(28)9-7-18/h1-12,19H,13-15H2,(H,25,27)
InChIKeyLUUPUZUXFWLNND-UHFFFAOYSA-N
XLogP3.33
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide
CID 47110917
ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate
CID 87306026
1-oxido-N-(2-phenylpropyl)pyridin-1-ium-4-carboxamide
CID 47098870
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 86624059
1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride
CID 87304686
4-amino-N-[3-[(3,4-dichlorophenyl)methoxy]-2-phenylpropyl]benzamide
CID 67196881
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride
CID 87305278
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide
CID 87304802
[4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]phenyl]-tert-butylcarbamic acid
CID 89103512
[3-[[3-[(4-fluorophenyl)methoxy]-2-phenylpropyl]amino]-3-oxopropyl]carbamic acid
CID 67200265
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-2,6-dichloropyridine-3-carboxamide
CID 87306390
N-[3-[(4-fluorophenyl)methoxy]-2-phenylpropyl]-1-methylpiperidine-4-carboxamide
CID 67197202

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 67196995) is N-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide is O=C(NCC(COCc1cc(F)cc(F)c1)c1ccccc1)c1cc[n+]([O-])cc1.
What is the InChIKey of N-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is LUUPUZUXFWLNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O3/c23-20-10-16(11-21(24)12-20)14-29-15-19(17-4-2-1-3-5-17)13-25-22(27)18-6-8-26(28)9-7-18/h1-12,19H,13-15H2,(H,25,27).
What are the key properties of N-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide?
N-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 67196995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).