butyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbutanoate

C18H21F6NO3 — CID 91742056

IUPACbutyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
SMILESCCCCOC(=O)C(NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)C(C)C
InChIInChI=1S/C18H21F6NO3/c1-4-5-8-28-16(27)14(10(2)3)25-15(26)12-9-11(17(19,20)21)6-7-13(12)18(22,23)24/h6-7,9-10,14H,4-5,8H2,1-3H3,(H,25,26)
InChIKeyPAWHMEAFLYPFBO-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.82
Rot. Bonds7

About butyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbutanoate

butyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbutanoate (PubChem CID 91742056) has the molecular formula C18H21F6NO3 and a molecular weight of 413.36 g/mol. Its IUPAC name is butyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebutyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
PubChem CID91742056
Molecular FormulaC18H21F6NO3
Molecular Weight413.36 g/mol
Exact Mass413.14
IUPAC Namebutyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
SMILESCCCCOC(=O)C(NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)C(C)C
InChIInChI=1S/C18H21F6NO3/c1-4-5-8-28-16(27)14(10(2)3)25-15(26)12-9-11(17(19,20)21)6-7-13(12)18(22,23)24/h6-7,9-10,14H,4-5,8H2,1-3H3,(H,25,26)
InChIKeyPAWHMEAFLYPFBO-UHFFFAOYSA-N
XLogP4.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739536
octadecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739541
heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739565
heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 91738163
undecyl 2-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739550
octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739612
undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739606
heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739602
N-tetradecyl-2,5-bis(trifluoromethyl)benzamide
CID 91737858
icosyl 2,5-bis(trifluoromethyl)benzoate
CID 91737728
heptadecyl 2,5-bis(trifluoromethyl)benzoate
CID 91737732
octadecyl 2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739573

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
The IUPAC name of butyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbutanoate (CID 91742056) is butyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for butyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for butyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbutanoate is CCCCOC(=O)C(NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)C(C)C.
What is the InChIKey of butyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
The InChIKey is PAWHMEAFLYPFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6NO3/c1-4-5-8-28-16(27)14(10(2)3)25-15(26)12-9-11(17(19,20)21)6-7-13(12)18(22,23)24/h6-7,9-10,14H,4-5,8H2,1-3H3,(H,25,26).
What are the key properties of butyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
butyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbutanoate has a molecular weight of 413.36 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 91742056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).