N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-ethenyl-3-ethylaniline;1,4-dimethylpiperazine

C26H32F3N5O — CID 171831964

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-ethenyl-3-ethylaniline;1,4-dimethylpiperazine
SMILESC=CN(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1cccc(CC)c1.CN1CCN(C)CC1
InChIInChI=1S/C20H18F3N3O.C6H14N2/c1-3-13-6-5-7-16(10-13)26(4-2)12-15-9-8-14(11-17(15)21)19-24-25-20(27-19)18(22)23;1-7-3-5-8(2)6-4-7/h4-11,18H,2-3,12H2,1H3;3-6H2,1-2H3
InChIKeyASZSYWPOVCDAGI-UHFFFAOYSA-N
MW487.57 g/mol
LogP5.39
Rot. Bonds7

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-ethenyl-3-ethylaniline;1,4-dimethylpiperazine

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-ethenyl-3-ethylaniline;1,4-dimethylpiperazine (PubChem CID 171831964) has the molecular formula C26H32F3N5O and a molecular weight of 487.57 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-ethenyl-3-ethylaniline;1,4-dimethylpiperazine.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-ethenyl-3-ethylaniline;1,4-dimethylpiperazine
PubChem CID171831964
Molecular FormulaC26H32F3N5O
Molecular Weight487.57 g/mol
Exact Mass487.26
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-ethenyl-3-ethylaniline;1,4-dimethylpiperazine
SMILESC=CN(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1cccc(CC)c1.CN1CCN(C)CC1
InChIInChI=1S/C20H18F3N3O.C6H14N2/c1-3-13-6-5-7-16(10-13)26(4-2)12-15-9-8-14(11-17(15)21)19-24-25-20(27-19)18(22)23;1-7-3-5-8(2)6-4-7/h4-11,18H,2-3,12H2,1H3;3-6H2,1-2H3
InChIKeyASZSYWPOVCDAGI-UHFFFAOYSA-N
XLogP5.39
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-(3-phenylphenyl)piperazine-1-carboxamide
CID 140894014
CID 171831968
CID 171831968
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 140894919
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]formamide
CID 155729860
N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine
CID 169107098
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[2-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]formamide
CID 155729304
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylformamide;2-(4-fluoropiperidin-1-yl)-N-methylethanamine
CID 167496855
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylhydroxylamine
CID 126545799
N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(4-methylpiperazin-1-yl)ethanesulfinamide
CID 145239246
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide
CID 126507804
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide
CID 126508294
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide
CID 140894217

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-ethenyl-3-ethylaniline;1,4-dimethylpiperazine?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-ethenyl-3-ethylaniline;1,4-dimethylpiperazine (CID 171831964) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-ethenyl-3-ethylaniline;1,4-dimethylpiperazine.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-ethenyl-3-ethylaniline;1,4-dimethylpiperazine?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-ethenyl-3-ethylaniline;1,4-dimethylpiperazine is C=CN(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1cccc(CC)c1.CN1CCN(C)CC1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-ethenyl-3-ethylaniline;1,4-dimethylpiperazine?
The InChIKey is ASZSYWPOVCDAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O.C6H14N2/c1-3-13-6-5-7-16(10-13)26(4-2)12-15-9-8-14(11-17(15)21)19-24-25-20(27-19)18(22)23;1-7-3-5-8(2)6-4-7/h4-11,18H,2-3,12H2,1H3;3-6H2,1-2H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-ethenyl-3-ethylaniline;1,4-dimethylpiperazine?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-ethenyl-3-ethylaniline;1,4-dimethylpiperazine has a molecular weight of 487.57 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-ethenyl-3-ethylaniline;1,4-dimethylpiperazine is sourced from PubChem (CID 171831964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).