cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium

C20H20F4N3O2+ — CID 8905793

IUPACcyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
SMILESO=C(C[NH+](Cc1ccc(F)cc1)C1CC1)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H19F4N3O2/c21-13-3-1-12(2-4-13)10-27(14-5-6-14)11-18(29)25-9-17(28)26-16-8-7-15(22)19(23)20(16)24/h1-4,7-8,14H,5-6,9-11H2,(H,25,29)(H,26,28)/p+1
InChIKeyPWIGOSXIGGKMHR-UHFFFAOYSA-O
MW410.39 g/mol
LogP1.55
Rot. Bonds8

About cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium

cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium (PubChem CID 8905793) has the molecular formula C20H20F4N3O2+ and a molecular weight of 410.39 g/mol. Its IUPAC name is cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium.

Molecular Properties

Compound Namecyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
PubChem CID8905793
Molecular FormulaC20H20F4N3O2+
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Namecyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
SMILESO=C(C[NH+](Cc1ccc(F)cc1)C1CC1)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H19F4N3O2/c21-13-3-1-12(2-4-13)10-27(14-5-6-14)11-18(29)25-9-17(28)26-16-8-7-15(22)19(23)20(16)24/h1-4,7-8,14H,5-6,9-11H2,(H,25,29)(H,26,28)/p+1
InChIKeyPWIGOSXIGGKMHR-UHFFFAOYSA-O
XLogP1.55
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium with MolForge

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Related Compounds

cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 8770486
cyclopropyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8905345
cyclopropyl-[2-(2-fluoroanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8905006
cyclopropyl-[(4-fluorophenyl)methyl]-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]azanium
CID 8904931
(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 8761097
cyclopropyl-[(4-fluorophenyl)methyl]-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]azanium
CID 8906982
2-(cyclopropylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]acetamide
CID 9461038
cyclopropyl-[2-(4-ethylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8872573
cyclopropyl-[(4-fluorophenyl)methyl]-[2-(2-methoxycarbonylanilino)-2-oxoethyl]azanium
CID 8904985
[2-(4-acetamidoanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
CID 8905025
2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111231901
3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
CID 4845144

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium?
The IUPAC name of cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium (CID 8905793) is cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium.
What is the SMILES notation for cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium?
The canonical SMILES for cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium is O=C(C[NH+](Cc1ccc(F)cc1)C1CC1)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium?
The InChIKey is PWIGOSXIGGKMHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19F4N3O2/c21-13-3-1-12(2-4-13)10-27(14-5-6-14)11-18(29)25-9-17(28)26-16-8-7-15(22)19(23)20(16)24/h1-4,7-8,14H,5-6,9-11H2,(H,25,29)(H,26,28)/p+1.
What are the key properties of cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium?
cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium has a molecular weight of 410.39 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium is sourced from PubChem (CID 8905793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).