[1-[4-[[4-(acetamidomethyl)benzoyl]amino]-3-ethyl-5-methylphenyl]-1,2,2-trifluoropropyl]-trifluoroazanium

C22H24F6N3O2+ — CID 123288950

IUPAC[1-[4-[[4-(acetamidomethyl)benzoyl]amino]-3-ethyl-5-methylphenyl]-1,2,2-trifluoropropyl]-trifluoroazanium
SMILESCCc1cc(C(F)(C(C)(F)F)[N+](F)(F)F)cc(C)c1NC(=O)c1ccc(CNC(C)=O)cc1
InChIInChI=1S/C22H23F6N3O2/c1-5-16-11-18(22(25,21(4,23)24)31(26,27)28)10-13(2)19(16)30-20(33)17-8-6-15(7-9-17)12-29-14(3)32/h6-11H,5,12H2,1-4H3,(H-,29,30,32,33)/p+1
InChIKeyXUTRIIWYZHRVDM-UHFFFAOYSA-O
MW476.44 g/mol
LogP5.69
Rot. Bonds8

About [1-[4-[[4-(acetamidomethyl)benzoyl]amino]-3-ethyl-5-methylphenyl]-1,2,2-trifluoropropyl]-trifluoroazanium

[1-[4-[[4-(acetamidomethyl)benzoyl]amino]-3-ethyl-5-methylphenyl]-1,2,2-trifluoropropyl]-trifluoroazanium (PubChem CID 123288950) has the molecular formula C22H24F6N3O2+ and a molecular weight of 476.44 g/mol. Its IUPAC name is [1-[4-[[4-(acetamidomethyl)benzoyl]amino]-3-ethyl-5-methylphenyl]-1,2,2-trifluoropropyl]-trifluoroazanium.

Molecular Properties

Compound Name[1-[4-[[4-(acetamidomethyl)benzoyl]amino]-3-ethyl-5-methylphenyl]-1,2,2-trifluoropropyl]-trifluoroazanium
PubChem CID123288950
Molecular FormulaC22H24F6N3O2+
Molecular Weight476.44 g/mol
Exact Mass476.18
IUPAC Name[1-[4-[[4-(acetamidomethyl)benzoyl]amino]-3-ethyl-5-methylphenyl]-1,2,2-trifluoropropyl]-trifluoroazanium
SMILESCCc1cc(C(F)(C(C)(F)F)[N+](F)(F)F)cc(C)c1NC(=O)c1ccc(CNC(C)=O)cc1
InChIInChI=1S/C22H23F6N3O2/c1-5-16-11-18(22(25,21(4,23)24)31(26,27)28)10-13(2)19(16)30-20(33)17-8-6-15(7-9-17)12-29-14(3)32/h6-11H,5,12H2,1-4H3,(H-,29,30,32,33)/p+1
InChIKeyXUTRIIWYZHRVDM-UHFFFAOYSA-O
XLogP5.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 86666624
4-(acetamidomethyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide
CID 78859603
4-(acetamidomethyl)-N-ethylbenzamide
CID 20648409
4-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-methyl-1-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-dicarboxamide
CID 44598519
methyl 3-[[4-(acetamidomethyl)benzoyl]amino]-4-methylbenzoate
CID 17439157
4-(acetamidomethyl)-N-(2-methylphenyl)benzamide
CID 18104261
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
4-tert-butyl-N-(2-ethyl-6-methylphenyl)benzamide
CID 1226062
4-ethyl-N-(2-ethyl-6-methyl-4-nitrophenyl)benzamide
CID 50880321
6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide
CID 50938739
1-ethyl-N-[2-ethyl-6-methyl-4-(2,2,3,4,4-pentafluoropentan-3-yl)phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 129016497
N-[(4-tert-butylphenyl)methyl]-4-methylbenzamide
CID 97423443

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[4-(acetamidomethyl)benzoyl]amino]-3-ethyl-5-methylphenyl]-1,2,2-trifluoropropyl]-trifluoroazanium?
The IUPAC name of [1-[4-[[4-(acetamidomethyl)benzoyl]amino]-3-ethyl-5-methylphenyl]-1,2,2-trifluoropropyl]-trifluoroazanium (CID 123288950) is [1-[4-[[4-(acetamidomethyl)benzoyl]amino]-3-ethyl-5-methylphenyl]-1,2,2-trifluoropropyl]-trifluoroazanium.
What is the SMILES notation for [1-[4-[[4-(acetamidomethyl)benzoyl]amino]-3-ethyl-5-methylphenyl]-1,2,2-trifluoropropyl]-trifluoroazanium?
The canonical SMILES for [1-[4-[[4-(acetamidomethyl)benzoyl]amino]-3-ethyl-5-methylphenyl]-1,2,2-trifluoropropyl]-trifluoroazanium is CCc1cc(C(F)(C(C)(F)F)[N+](F)(F)F)cc(C)c1NC(=O)c1ccc(CNC(C)=O)cc1.
What is the InChIKey of [1-[4-[[4-(acetamidomethyl)benzoyl]amino]-3-ethyl-5-methylphenyl]-1,2,2-trifluoropropyl]-trifluoroazanium?
The InChIKey is XUTRIIWYZHRVDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23F6N3O2/c1-5-16-11-18(22(25,21(4,23)24)31(26,27)28)10-13(2)19(16)30-20(33)17-8-6-15(7-9-17)12-29-14(3)32/h6-11H,5,12H2,1-4H3,(H-,29,30,32,33)/p+1.
What are the key properties of [1-[4-[[4-(acetamidomethyl)benzoyl]amino]-3-ethyl-5-methylphenyl]-1,2,2-trifluoropropyl]-trifluoroazanium?
[1-[4-[[4-(acetamidomethyl)benzoyl]amino]-3-ethyl-5-methylphenyl]-1,2,2-trifluoropropyl]-trifluoroazanium has a molecular weight of 476.44 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[4-(acetamidomethyl)benzoyl]amino]-3-ethyl-5-methylphenyl]-1,2,2-trifluoropropyl]-trifluoroazanium is sourced from PubChem (CID 123288950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).