2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

C19H26F3IN4O — CID 111744411

IUPAC2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)c(F)c1F)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C19H25F3N4O.HI/c1-23-18(26-10-9-19(12-26)7-3-2-4-8-19)24-11-15(27)25-14-6-5-13(20)16(21)17(14)22;/h5-6H,2-4,7-12H2,1H3,(H,23,24)(H,25,27);1H
InChIKeyGVHQMDUZJGGLFQ-UHFFFAOYSA-N
MW510.34 g/mol
LogP3.89
Rot. Bonds3

About 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 111744411) has the molecular formula C19H26F3IN4O and a molecular weight of 510.34 g/mol. Its IUPAC name is 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
PubChem CID111744411
Molecular FormulaC19H26F3IN4O
Molecular Weight510.34 g/mol
Exact Mass510.11
IUPAC Name2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)c(F)c1F)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C19H25F3N4O.HI/c1-23-18(26-10-9-19(12-26)7-3-2-4-8-19)24-11-15(27)25-14-6-5-13(20)16(21)17(14)22;/h5-6H,2-4,7-12H2,1H3,(H,23,24)(H,25,27);1H
InChIKeyGVHQMDUZJGGLFQ-UHFFFAOYSA-N
XLogP3.89
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.34
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111733266
2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111144387
2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119145369
2-[(N'-methylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 110913519
2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111003751
2-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111132941
2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 109435516
4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111744431
2-(1-hydroxycyclopentyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]acetamide
CID 111430472
N-benzyl-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732747
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744424
4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111733382

Frequently Asked Questions

What is the IUPAC name of 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 111744411) is 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is C/N=C(\NCC(=O)Nc1ccc(F)c(F)c1F)N1CCC2(CCCCC2)C1.I.
What is the InChIKey of 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The InChIKey is GVHQMDUZJGGLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O.HI/c1-23-18(26-10-9-19(12-26)7-3-2-4-8-19)24-11-15(27)25-14-6-5-13(20)16(21)17(14)22;/h5-6H,2-4,7-12H2,1H3,(H,23,24)(H,25,27);1H.
What are the key properties of 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 510.34 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111744411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).