heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate

C20H28F3NO3 — CID 91738163

IUPACheptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
SMILESCCCCCCCOC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C20H28F3NO3/c1-4-5-6-7-8-12-27-19(26)17(14(2)3)24-18(25)15-10-9-11-16(13-15)20(21,22)23/h9-11,13-14,17H,4-8,12H2,1-3H3,(H,24,25)
InChIKeyNKJPNBPZFBJGCP-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.97
Rot. Bonds10

About heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate

heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate (PubChem CID 91738163) has the molecular formula C20H28F3NO3 and a molecular weight of 387.44 g/mol. Its IUPAC name is heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate.

Molecular Properties

Compound Nameheptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
PubChem CID91738163
Molecular FormulaC20H28F3NO3
Molecular Weight387.44 g/mol
Exact Mass387.20
IUPAC Nameheptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
SMILESCCCCCCCOC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C20H28F3NO3/c1-4-5-6-7-8-12-27-19(26)17(14(2)3)24-18(25)15-10-9-11-16(13-15)20(21,22)23/h9-11,13-14,17H,4-8,12H2,1-3H3,(H,24,25)
InChIKeyNKJPNBPZFBJGCP-UHFFFAOYSA-N
XLogP4.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate 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

tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
CID 20837522
dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731864
heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731868
dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 91730498
methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 43405923
heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739602
octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739612
undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739606
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate
CID 91734496
undecyl 2-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739550
octadecyl 2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739573

Frequently Asked Questions

What is the IUPAC name of heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate?
The IUPAC name of heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate (CID 91738163) is heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate.
What is the SMILES notation for heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate?
The canonical SMILES for heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate is CCCCCCCOC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1)C(C)C.
What is the InChIKey of heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate?
The InChIKey is NKJPNBPZFBJGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3NO3/c1-4-5-6-7-8-12-27-19(26)17(14(2)3)24-18(25)15-10-9-11-16(13-15)20(21,22)23/h9-11,13-14,17H,4-8,12H2,1-3H3,(H,24,25).
What are the key properties of heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate?
heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate has a molecular weight of 387.44 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate is sourced from PubChem (CID 91738163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).