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

C10H11F6N5O2 — CID 72694295

IUPAC2,2,2-trifluoro-N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide
SMILESCOCC/N=C(\NC(=O)C(F)(F)F)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C10H11F6N5O2/c1-23-3-2-17-8(19-7(22)10(14,15)16)18-6-4-5(20-21-6)9(11,12)13/h4H,2-3H2,1H3,(H3,17,18,19,20,21,22)
InChIKeyXRIJRDNNNSONPU-UHFFFAOYSA-N
MW347.22 g/mol
LogP1.52
Rot. Bonds4

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

2,2,2-trifluoro-N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide (PubChem CID 72694295) has the molecular formula C10H11F6N5O2 and a molecular weight of 347.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide
PubChem CID72694295
Molecular FormulaC10H11F6N5O2
Molecular Weight347.22 g/mol
Exact Mass347.08
IUPAC Name2,2,2-trifluoro-N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide
SMILESCOCC/N=C(\NC(=O)C(F)(F)F)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C10H11F6N5O2/c1-23-3-2-17-8(19-7(22)10(14,15)16)18-6-4-5(20-21-6)9(11,12)13/h4H,2-3H2,1H3,(H3,17,18,19,20,21,22)
InChIKeyXRIJRDNNNSONPU-UHFFFAOYSA-N
XLogP1.52
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide (CID 72694295) is 2,2,2-trifluoro-N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide is COCC/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'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide?
The InChIKey is XRIJRDNNNSONPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F6N5O2/c1-23-3-2-17-8(19-7(22)10(14,15)16)18-6-4-5(20-21-6)9(11,12)13/h4H,2-3H2,1H3,(H3,17,18,19,20,21,22).
What are the key properties of 2,2,2-trifluoro-N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide?
2,2,2-trifluoro-N-[N'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide has a molecular weight of 347.22 g/mol, XLogP of 1.52, 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'-(2-methoxyethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]acetamide is sourced from PubChem (CID 72694295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).