2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

C18H19F4IN4O — CID 111361100

IUPAC2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESC/N=C(\NCCc1ccccc1F)NCC(=O)Nc1ccc(F)c(F)c1F.I
InChIInChI=1S/C18H18F4N4O.HI/c1-23-18(24-9-8-11-4-2-3-5-12(11)19)25-10-15(27)26-14-7-6-13(20)16(21)17(14)22;/h2-7H,8-10H2,1H3,(H,26,27)(H2,23,24,25);1H
InChIKeyZHWJADFRFIYWCU-UHFFFAOYSA-N
MW510.27 g/mol
LogP3.21
Rot. Bonds6

About 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 111361100) has the molecular formula C18H19F4IN4O and a molecular weight of 510.27 g/mol. Its IUPAC name is 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
PubChem CID111361100
Molecular FormulaC18H19F4IN4O
Molecular Weight510.27 g/mol
Exact Mass510.05
IUPAC Name2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESC/N=C(\NCCc1ccccc1F)NCC(=O)Nc1ccc(F)c(F)c1F.I
InChIInChI=1S/C18H18F4N4O.HI/c1-23-18(24-9-8-11-4-2-3-5-12(11)19)25-10-15(27)26-14-7-6-13(20)16(21)17(14)22;/h2-7H,8-10H2,1H3,(H,26,27)(H2,23,24,25);1H
InChIKeyZHWJADFRFIYWCU-UHFFFAOYSA-N
XLogP3.21
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.27
LogP ≤ 53.21
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 111361100) is 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is C/N=C(\NCCc1ccccc1F)NCC(=O)Nc1ccc(F)c(F)c1F.I.
What is the InChIKey of 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The InChIKey is ZHWJADFRFIYWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O.HI/c1-23-18(24-9-8-11-4-2-3-5-12(11)19)25-10-15(27)26-14-7-6-13(20)16(21)17(14)22;/h2-7H,8-10H2,1H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 510.27 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111361100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).