2,2,2-trifluoro-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide

C11H13F6N5O2 — CID 72694294

IUPAC2,2,2-trifluoro-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide
SMILESCOCC(C)/N=C(\NC(=O)C(F)(F)F)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C11H13F6N5O2/c1-5(4-24-2)18-9(20-8(23)11(15,16)17)19-7-3-6(21-22-7)10(12,13)14/h3,5H,4H2,1-2H3,(H3,18,19,20,21,22,23)
InChIKeyARCKJIPYXPENFK-UHFFFAOYSA-N
MW361.25 g/mol
LogP1.91
Rot. Bonds4

About 2,2,2-trifluoro-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide

2,2,2-trifluoro-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide (PubChem CID 72694294) has the molecular formula C11H13F6N5O2 and a molecular weight of 361.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide
PubChem CID72694294
Molecular FormulaC11H13F6N5O2
Molecular Weight361.25 g/mol
Exact Mass361.10
IUPAC Name2,2,2-trifluoro-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide
SMILESCOCC(C)/N=C(\NC(=O)C(F)(F)F)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C11H13F6N5O2/c1-5(4-24-2)18-9(20-8(23)11(15,16)17)19-7-3-6(21-22-7)10(12,13)14/h3,5H,4H2,1-2H3,(H3,18,19,20,21,22,23)
InChIKeyARCKJIPYXPENFK-UHFFFAOYSA-N
XLogP1.91
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide (CID 72694294) is 2,2,2-trifluoro-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide is COCC(C)/N=C(\NC(=O)C(F)(F)F)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 2,2,2-trifluoro-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide?
The InChIKey is ARCKJIPYXPENFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6N5O2/c1-5(4-24-2)18-9(20-8(23)11(15,16)17)19-7-3-6(21-22-7)10(12,13)14/h3,5H,4H2,1-2H3,(H3,18,19,20,21,22,23).
What are the key properties of 2,2,2-trifluoro-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide?
2,2,2-trifluoro-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide has a molecular weight of 361.25 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[N'-(1-methoxypropan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide is sourced from PubChem (CID 72694294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).