N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

C20H22F4N4O2 — CID 111856848

IUPACN-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C20H22F4N4O2/c1-25-19(27-11-18(29)28-17-4-2-3-16(21)9-17)26-10-14-5-7-15(8-6-14)12-30-13-20(22,23)24/h2-9H,10-13H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyPNQZWFRHFYUMCC-UHFFFAOYSA-N
MW426.41 g/mol
LogP3.21
Rot. Bonds8

About N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111856848) has the molecular formula C20H22F4N4O2 and a molecular weight of 426.41 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111856848
Molecular FormulaC20H22F4N4O2
Molecular Weight426.41 g/mol
Exact Mass426.17
IUPAC NameN-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C20H22F4N4O2/c1-25-19(27-11-18(29)28-17-4-2-3-16(21)9-17)26-10-14-5-7-15(8-6-14)12-30-13-20(22,23)24/h2-9H,10-13H2,1H3,(H,28,29)(H2,25,26,27)
InChIKeyPNQZWFRHFYUMCC-UHFFFAOYSA-N
XLogP3.21
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111858024
N-(3-fluorophenyl)-2-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111245387
2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111854104
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111396529
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111233520
2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111857756
2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111876178
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856387
N-(3-fluorophenyl)-2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111266863
N-cyclohexyl-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111856506
N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111413785
2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 110965527

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 111856848) is N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)Nc1cccc(F)c1)NCc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is PNQZWFRHFYUMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O2/c1-25-19(27-11-18(29)28-17-4-2-3-16(21)9-17)26-10-14-5-7-15(8-6-14)12-30-13-20(22,23)24/h2-9H,10-13H2,1H3,(H,28,29)(H2,25,26,27).
What are the key properties of N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 426.41 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111856848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).