3-[3-(4-tert-butylphenyl)propanoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

C23H27F3N2O2 — CID 55784548

IUPAC3-[3-(4-tert-butylphenyl)propanoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H27F3N2O2/c1-15-5-9-17(21(30)27-14-23(24,25)26)13-19(15)28-20(29)12-8-16-6-10-18(11-7-16)22(2,3)4/h5-7,9-11,13H,8,12,14H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyUHCZDECCQBXEJR-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.16
Rot. Bonds6

About 3-[3-(4-tert-butylphenyl)propanoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

3-[3-(4-tert-butylphenyl)propanoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 55784548) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)propanoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)propanoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID55784548
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name3-[3-(4-tert-butylphenyl)propanoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H27F3N2O2/c1-15-5-9-17(21(30)27-14-23(24,25)26)13-19(15)28-20(29)12-8-16-6-10-18(11-7-16)22(2,3)4/h5-7,9-11,13H,8,12,14H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyUHCZDECCQBXEJR-UHFFFAOYSA-N
XLogP5.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55785408
3-[(3-amino-3-phenylpropanoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 119949954
3-methyl-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55784735
3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55785183
3-[(2-amino-2-methylpentanoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119726148
3-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 47047691
4-[3-(5-ethyl-2-methylanilino)-3-oxopropyl]-N,N-dimethylbenzamide
CID 110618310
3-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 47064089
3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55785441
4-methyl-3-[[2-(3-methylbutylamino)-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 47064084
2,5-dimethyl-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 87025355
4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 56583093

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenyl)propanoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[3-(4-tert-butylphenyl)propanoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide (CID 55784548) is 3-[3-(4-tert-butylphenyl)propanoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)propanoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)propanoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide is Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)propanoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is UHCZDECCQBXEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c1-15-5-9-17(21(30)27-14-23(24,25)26)13-19(15)28-20(29)12-8-16-6-10-18(11-7-16)22(2,3)4/h5-7,9-11,13H,8,12,14H2,1-4H3,(H,27,30)(H,28,29).
What are the key properties of 3-[3-(4-tert-butylphenyl)propanoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
3-[3-(4-tert-butylphenyl)propanoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 420.48 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenyl)propanoylamino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 55784548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).