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

C21H23F3N3O3+ — CID 8770486

IUPACcyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
SMILESCOc1ccc(C[NH+](CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C2CC2)cc1
InChIInChI=1S/C21H22F3N3O3/c1-30-15-6-2-13(3-7-15)11-27(14-4-5-14)12-19(29)25-10-18(28)26-17-9-8-16(22)20(23)21(17)24/h2-3,6-9,14H,4-5,10-12H2,1H3,(H,25,29)(H,26,28)/p+1
InChIKeyKJJWEJZCNWXJKC-UHFFFAOYSA-O
MW422.43 g/mol
LogP1.41
Rot. Bonds9

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

cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium (PubChem CID 8770486) has the molecular formula C21H23F3N3O3+ and a molecular weight of 422.43 g/mol. Its IUPAC name is cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium.

Molecular Properties

Compound Namecyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
PubChem CID8770486
Molecular FormulaC21H23F3N3O3+
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Namecyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
SMILESCOc1ccc(C[NH+](CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C2CC2)cc1
InChIInChI=1S/C21H22F3N3O3/c1-30-15-6-2-13(3-7-15)11-27(14-4-5-14)12-19(29)25-10-18(28)26-17-9-8-16(22)20(23)21(17)24/h2-3,6-9,14H,4-5,10-12H2,1H3,(H,25,29)(H,26,28)/p+1
InChIKeyKJJWEJZCNWXJKC-UHFFFAOYSA-O
XLogP1.41
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cyclopropyl-[(4-methoxyphenyl)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-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 8905793
(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 8761097
cyclopropyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium
CID 8770863
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
CID 8770037
2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 29318046
2-(4-methoxyanilino)-N-(2,3,4-trifluorophenyl)acetamide
CID 39447577
cyclopropyl-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-[(4-methoxyphenyl)methyl]azanium
CID 8770287
(6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9053986
cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-(2-phenylanilino)ethyl]azanium
CID 8770300
2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9130005
cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]azanium
CID 8770051
methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate
CID 8741883

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium?
The IUPAC name of cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium (CID 8770486) is cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium.
What is the SMILES notation for cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium?
The canonical SMILES for cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium is COc1ccc(C[NH+](CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)C2CC2)cc1.
What is the InChIKey of cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium?
The InChIKey is KJJWEJZCNWXJKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22F3N3O3/c1-30-15-6-2-13(3-7-15)11-27(14-4-5-14)12-19(29)25-10-18(28)26-17-9-8-16(22)20(23)21(17)24/h2-3,6-9,14H,4-5,10-12H2,1H3,(H,25,29)(H,26,28)/p+1.
What are the key properties of cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium?
cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium has a molecular weight of 422.43 g/mol, XLogP of 1.41, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium is sourced from PubChem (CID 8770486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).