2,2,2-trifluoro-N-[1-[3-[N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]carbamimidoyl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]acetamide

C20H24F3N9O2 — CID 173020068

IUPAC2,2,2-trifluoro-N-[1-[3-[N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]carbamimidoyl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]acetamide
SMILESC=C(N=C(N)N=C(N)c1noc(N2CCC(NC(=O)C(F)(F)F)CC2)n1)N(C)c1ccccc1
InChIInChI=1S/C20H24F3N9O2/c1-12(31(2)14-6-4-3-5-7-14)26-18(25)28-15(24)16-29-19(34-30-16)32-10-8-13(9-11-32)27-17(33)20(21,22)23/h3-7,13H,1,8-11H2,2H3,(H,27,33)(H4,24,25,26,28)
InChIKeyHJXAFTFEFDWOPB-UHFFFAOYSA-N
MW479.47 g/mol
LogP1.34
Rot. Bonds6

About 2,2,2-trifluoro-N-[1-[3-[N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]carbamimidoyl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]acetamide

2,2,2-trifluoro-N-[1-[3-[N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]carbamimidoyl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]acetamide (PubChem CID 173020068) has the molecular formula C20H24F3N9O2 and a molecular weight of 479.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-[3-[N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]carbamimidoyl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-[3-[N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]carbamimidoyl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]acetamide
PubChem CID173020068
Molecular FormulaC20H24F3N9O2
Molecular Weight479.47 g/mol
Exact Mass479.20
IUPAC Name2,2,2-trifluoro-N-[1-[3-[N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]carbamimidoyl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]acetamide
SMILESC=C(N=C(N)N=C(N)c1noc(N2CCC(NC(=O)C(F)(F)F)CC2)n1)N(C)c1ccccc1
InChIInChI=1S/C20H24F3N9O2/c1-12(31(2)14-6-4-3-5-7-14)26-18(25)28-15(24)16-29-19(34-30-16)32-10-8-13(9-11-32)27-17(33)20(21,22)23/h3-7,13H,1,8-11H2,2H3,(H,27,33)(H4,24,25,26,28)
InChIKeyHJXAFTFEFDWOPB-UHFFFAOYSA-N
XLogP1.34
TPSA151.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 51.34
H-Bond Donors ≤ 53
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 2,2,2-trifluoro-N-[1-[3-[N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]carbamimidoyl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-[3-[N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]carbamimidoyl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]acetamide (CID 173020068) is 2,2,2-trifluoro-N-[1-[3-[N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]carbamimidoyl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-[3-[N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]carbamimidoyl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-[3-[N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]carbamimidoyl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]acetamide is C=C(N=C(N)N=C(N)c1noc(N2CCC(NC(=O)C(F)(F)F)CC2)n1)N(C)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoro-N-[1-[3-[N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]carbamimidoyl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]acetamide?
The InChIKey is HJXAFTFEFDWOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N9O2/c1-12(31(2)14-6-4-3-5-7-14)26-18(25)28-15(24)16-29-19(34-30-16)32-10-8-13(9-11-32)27-17(33)20(21,22)23/h3-7,13H,1,8-11H2,2H3,(H,27,33)(H4,24,25,26,28).
What are the key properties of 2,2,2-trifluoro-N-[1-[3-[N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]carbamimidoyl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]acetamide?
2,2,2-trifluoro-N-[1-[3-[N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]carbamimidoyl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]acetamide has a molecular weight of 479.47 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-[3-[N'-[N'-[1-(N-methylanilino)ethenyl]carbamimidoyl]carbamimidoyl]-1,2,4-oxadiazol-5-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 173020068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).