N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboximidamide

C23H25F3N6O — CID 171831881

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboximidamide
SMILES[H]/N=C(\N1CCN(CC)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H25F3N6O/c1-2-30-11-13-31(14-12-30)23(27)32(19-9-7-18(24)8-10-19)15-16-3-5-17(6-4-16)21-28-29-22(33-21)20(25)26/h3-10,20,27H,2,11-15H2,1H3/b27-23+
InChIKeyAXKJAUBUWWBAQF-SLEBQGDGSA-N
MW458.49 g/mol
LogP4.39
Rot. Bonds6

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboximidamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboximidamide (PubChem CID 171831881) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboximidamide
PubChem CID171831881
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboximidamide
SMILES[H]/N=C(\N1CCN(CC)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H25F3N6O/c1-2-30-11-13-31(14-12-30)23(27)32(19-9-7-18(24)8-10-19)15-16-3-5-17(6-4-16)21-28-29-22(33-21)20(25)26/h3-10,20,27H,2,11-15H2,1H3/b27-23+
InChIKeyAXKJAUBUWWBAQF-SLEBQGDGSA-N
XLogP4.39
TPSA72.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(4-ethylphenyl)morpholine-4-carboxamide
CID 160590742
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carbothioamide
CID 165402467
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 159504372
N-(4-tert-butylphenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-1-oxo-1,4-thiazinane-4-carboxamide
CID 167496790
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 140894985
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-[4-(furan-3-yl)phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894279
N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]ethanesulfonamide
CID 126505989
N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptane-2-carbothioamide
CID 165402439
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2-(4-ethylpiperazin-1-yl)-N-phenylethanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethenesulfonamide
CID 158724995
N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-6-propan-2-yl-2,6-diazaspiro[3.3]heptane-2-carbothioamide
CID 165402492
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide
CID 165402475
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 159857887

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboximidamide?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboximidamide (CID 171831881) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboximidamide?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboximidamide is [H]/N=C(\N1CCN(CC)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboximidamide?
The InChIKey is AXKJAUBUWWBAQF-SLEBQGDGSA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-2-30-11-13-31(14-12-30)23(27)32(19-9-7-18(24)8-10-19)15-16-3-5-17(6-4-16)21-28-29-22(33-21)20(25)26/h3-10,20,27H,2,11-15H2,1H3/b27-23+.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboximidamide?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboximidamide has a molecular weight of 458.49 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 171831881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).