[2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium

C23H22F3N2O+ — CID 8719937

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
SMILESCCc1ccc([C@H]([NH2+]CC(=O)Nc2c(F)cccc2F)c2cccc(F)c2)cc1
InChIInChI=1S/C23H21F3N2O/c1-2-15-9-11-16(12-10-15)22(17-5-3-6-18(24)13-17)27-14-21(29)28-23-19(25)7-4-8-20(23)26/h3-13,22,27H,2,14H2,1H3,(H,28,29)/p+1/t22-/m0/s1
InChIKeyYPWCXECYFRNKFJ-QFIPXVFZSA-O
MW399.44 g/mol
LogP3.96
Rot. Bonds7

About [2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium

[2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium (PubChem CID 8719937) has the molecular formula C23H22F3N2O+ and a molecular weight of 399.44 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
PubChem CID8719937
Molecular FormulaC23H22F3N2O+
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
SMILESCCc1ccc([C@H]([NH2+]CC(=O)Nc2c(F)cccc2F)c2cccc(F)c2)cc1
InChIInChI=1S/C23H21F3N2O/c1-2-15-9-11-16(12-10-15)22(17-5-3-6-18(24)13-17)27-14-21(29)28-23-19(25)7-4-8-20(23)26/h3-13,22,27H,2,14H2,1H3,(H,28,29)/p+1/t22-/m0/s1
InChIKeyYPWCXECYFRNKFJ-QFIPXVFZSA-O
XLogP3.96
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
CID 8719920
[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8830344
[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8720093
[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8830328
[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 8720126
[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8830223
[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8830128
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
CID 8720072
[(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium
CID 8996595
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
CID 8830016
[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9391603
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769527

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium (CID 8719937) is [2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium is CCc1ccc([C@H]([NH2+]CC(=O)Nc2c(F)cccc2F)c2cccc(F)c2)cc1.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium?
The InChIKey is YPWCXECYFRNKFJ-QFIPXVFZSA-O. The full InChI is InChI=1S/C23H21F3N2O/c1-2-15-9-11-16(12-10-15)22(17-5-3-6-18(24)13-17)27-14-21(29)28-23-19(25)7-4-8-20(23)26/h3-13,22,27H,2,14H2,1H3,(H,28,29)/p+1/t22-/m0/s1.
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium?
[2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium has a molecular weight of 399.44 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium is sourced from PubChem (CID 8719937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).