[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

C18H18ClF3N3O2+ — CID 9197762

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESC[NH+](CC(=O)NCc1ccc(Cl)cc1)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H17ClF3N3O2/c1-25(9-15(26)23-8-11-2-4-12(19)5-3-11)10-16(27)24-14-7-6-13(20)17(21)18(14)22/h2-7H,8-10H2,1H3,(H,23,26)(H,24,27)/p+1
InChIKeyXPPSXIPSDATRQL-UHFFFAOYSA-O
MW400.81 g/mol
LogP1.53
Rot. Bonds7

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 9197762) has the molecular formula C18H18ClF3N3O2+ and a molecular weight of 400.81 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
PubChem CID9197762
Molecular FormulaC18H18ClF3N3O2+
Molecular Weight400.81 g/mol
Exact Mass400.10
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESC[NH+](CC(=O)NCc1ccc(Cl)cc1)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H17ClF3N3O2/c1-25(9-15(26)23-8-11-2-4-12(19)5-3-11)10-16(27)24-14-7-6-13(20)17(21)18(14)22/h2-7H,8-10H2,1H3,(H,23,26)(H,24,27)/p+1
InChIKeyXPPSXIPSDATRQL-UHFFFAOYSA-O
XLogP1.53
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.81
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197775
[2-(4-chloroanilino)-2-oxoethyl]-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9167203
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197681
methyl-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197703
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197933
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 2657991
[2-(3-ethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197881
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-[2-(diethylamino)-2-oxoethyl]-methylazanium
CID 8692080
[2-(2,6-dichloroanilino)-2-oxoethyl]-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9287296
(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 8761097
(2-chloro-6-fluorophenyl)methyl-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9197230
methyl-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8550006

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 9197762) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is C[NH+](CC(=O)NCc1ccc(Cl)cc1)CC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The InChIKey is XPPSXIPSDATRQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17ClF3N3O2/c1-25(9-15(26)23-8-11-2-4-12(19)5-3-11)10-16(27)24-14-7-6-13(20)17(21)18(14)22/h2-7H,8-10H2,1H3,(H,23,26)(H,24,27)/p+1.
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 400.81 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 9197762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).