3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

C21H23F3N2O3 — CID 55785183

IUPAC3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cc(C(=O)NCC(F)(F)F)ccc2C)cc1
InChIInChI=1S/C21H23F3N2O3/c1-3-4-11-29-17-9-7-15(8-10-17)20(28)26-18-12-16(6-5-14(18)2)19(27)25-13-21(22,23)24/h5-10,12H,3-4,11,13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyIRIVXRWHQXWTPD-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.72
Rot. Bonds8

About 3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 55785183) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID55785183
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cc(C(=O)NCC(F)(F)F)ccc2C)cc1
InChIInChI=1S/C21H23F3N2O3/c1-3-4-11-29-17-9-7-15(8-10-17)20(28)26-18-12-16(6-5-14(18)2)19(27)25-13-21(22,23)24/h5-10,12H,3-4,11,13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyIRIVXRWHQXWTPD-UHFFFAOYSA-N
XLogP4.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 78786044
N-(2,5-dimethylphenyl)-4-pentoxybenzamide
CID 4935012
3-[(4-decoxybenzoyl)amino]-4-methyl-N-(2-methylsulfinylethyl)benzamide
CID 19813902
4-butoxy-N-[2-(2,5-dimethylanilino)-2-oxoethyl]benzamide
CID 9314100
4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 2246098
3-[[2-(butylamino)-2-oxoethyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 47064089
3-methyl-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55784735
4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4190773
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-9-oxofluorene-2-carboxamide
CID 55785407
3-[(2-amino-2-methylpentanoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119726148
4-butoxy-N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 4512796
3-benzamido-4-methyl-N-pentylbenzamide
CID 17226355

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide (CID 55785183) is 3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide is CCCCOc1ccc(C(=O)Nc2cc(C(=O)NCC(F)(F)F)ccc2C)cc1.
What is the InChIKey of 3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is IRIVXRWHQXWTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-3-4-11-29-17-9-7-15(8-10-17)20(28)26-18-12-16(6-5-14(18)2)19(27)25-13-21(22,23)24/h5-10,12H,3-4,11,13H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide?
3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 408.42 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 55785183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).