N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]-5-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-1,2,4-oxadiazole-3-carboximidamide

C19H22F3N9O2 — CID 173382996

IUPACN'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]-5-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-1,2,4-oxadiazole-3-carboximidamide
SMILESC=C(N=C(N)N=C(N)c1noc(N2CCN(C(=O)C(F)(F)F)CC2)n1)N(C)c1ccccc1
InChIInChI=1S/C19H22F3N9O2/c1-12(29(2)13-6-4-3-5-7-13)25-17(24)26-14(23)15-27-18(33-28-15)31-10-8-30(9-11-31)16(32)19(20,21)22/h3-7H,1,8-11H2,2H3,(H4,23,24,25,26)
InChIKeyXKEDPKMJIUETQW-UHFFFAOYSA-N
MW465.44 g/mol
LogP0.91
Rot. Bonds5

About N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]-5-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-1,2,4-oxadiazole-3-carboximidamide

N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]-5-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-1,2,4-oxadiazole-3-carboximidamide (PubChem CID 173382996) has the molecular formula C19H22F3N9O2 and a molecular weight of 465.44 g/mol. Its IUPAC name is N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]-5-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-1,2,4-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]-5-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-1,2,4-oxadiazole-3-carboximidamide
PubChem CID173382996
Molecular FormulaC19H22F3N9O2
Molecular Weight465.44 g/mol
Exact Mass465.18
IUPAC NameN'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]-5-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-1,2,4-oxadiazole-3-carboximidamide
SMILESC=C(N=C(N)N=C(N)c1noc(N2CCN(C(=O)C(F)(F)F)CC2)n1)N(C)c1ccccc1
InChIInChI=1S/C19H22F3N9O2/c1-12(29(2)13-6-4-3-5-7-13)25-17(24)26-14(23)15-27-18(33-28-15)31-10-8-30(9-11-31)16(32)19(20,21)22/h3-7H,1,8-11H2,2H3,(H4,23,24,25,26)
InChIKeyXKEDPKMJIUETQW-UHFFFAOYSA-N
XLogP0.91
TPSA142.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]-5-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-1,2,4-oxadiazole-3-carboximidamide?
The IUPAC name of N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]-5-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-1,2,4-oxadiazole-3-carboximidamide (CID 173382996) is N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]-5-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-1,2,4-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]-5-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-1,2,4-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]-5-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-1,2,4-oxadiazole-3-carboximidamide is C=C(N=C(N)N=C(N)c1noc(N2CCN(C(=O)C(F)(F)F)CC2)n1)N(C)c1ccccc1.
What is the InChIKey of N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]-5-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-1,2,4-oxadiazole-3-carboximidamide?
The InChIKey is XKEDPKMJIUETQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N9O2/c1-12(29(2)13-6-4-3-5-7-13)25-17(24)26-14(23)15-27-18(33-28-15)31-10-8-30(9-11-31)16(32)19(20,21)22/h3-7H,1,8-11H2,2H3,(H4,23,24,25,26).
What are the key properties of N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]-5-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-1,2,4-oxadiazole-3-carboximidamide?
N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]-5-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-1,2,4-oxadiazole-3-carboximidamide has a molecular weight of 465.44 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]-5-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-1,2,4-oxadiazole-3-carboximidamide is sourced from PubChem (CID 173382996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).