octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate

C31H49F4NO3 — CID 91739612

IUPACoctadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(NC(=O)c1ccc(C(F)(F)F)c(F)c1)C(C)C
InChIInChI=1S/C31H49F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-39-30(38)28(24(2)3)36-29(37)25-20-21-26(27(32)23-25)31(33,34)35/h20-21,23-24,28H,4-19,22H2,1-3H3,(H,36,37)
InChIKeyNNOQQTPUPSNINB-UHFFFAOYSA-N
MW559.73 g/mol
LogP9.40
Rot. Bonds21

About octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate

octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate (PubChem CID 91739612) has the molecular formula C31H49F4NO3 and a molecular weight of 559.73 g/mol. Its IUPAC name is octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameoctadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
PubChem CID91739612
Molecular FormulaC31H49F4NO3
Molecular Weight559.73 g/mol
Exact Mass559.36
IUPAC Nameoctadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(NC(=O)c1ccc(C(F)(F)F)c(F)c1)C(C)C
InChIInChI=1S/C31H49F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-39-30(38)28(24(2)3)36-29(37)25-20-21-26(27(32)23-25)31(33,34)35/h20-21,23-24,28H,4-19,22H2,1-3H3,(H,36,37)
InChIKeyNNOQQTPUPSNINB-UHFFFAOYSA-N
XLogP9.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.73
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octadecyl 2-[[3-fluoro-4-(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

undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739606
heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739602
octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate
CID 91734496
dodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739536
octadecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739541
heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 91738163
octadecyl 2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739573
dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731864
heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731868
heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739565
undecyl 2-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739550
dodecyl 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 91730498

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
The IUPAC name of octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate (CID 91739612) is octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(NC(=O)c1ccc(C(F)(F)F)c(F)c1)C(C)C.
What is the InChIKey of octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
The InChIKey is NNOQQTPUPSNINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-39-30(38)28(24(2)3)36-29(37)25-20-21-26(27(32)23-25)31(33,34)35/h20-21,23-24,28H,4-19,22H2,1-3H3,(H,36,37).
What are the key properties of octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate has a molecular weight of 559.73 g/mol, XLogP of 9.40, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 91739612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).