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

C20H27F4NO3 — CID 91739602

IUPACheptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
SMILESCCCCCCCOC(=O)C(NC(=O)c1ccc(C(F)(F)F)c(F)c1)C(C)C
InChIInChI=1S/C20H27F4NO3/c1-4-5-6-7-8-11-28-19(27)17(13(2)3)25-18(26)14-9-10-15(16(21)12-14)20(22,23)24/h9-10,12-13,17H,4-8,11H2,1-3H3,(H,25,26)
InChIKeyQTGIMUPMJGCRRY-UHFFFAOYSA-N
MW405.43 g/mol
LogP5.11
Rot. Bonds10

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

heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate (PubChem CID 91739602) has the molecular formula C20H27F4NO3 and a molecular weight of 405.43 g/mol. Its IUPAC name is heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameheptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
PubChem CID91739602
Molecular FormulaC20H27F4NO3
Molecular Weight405.43 g/mol
Exact Mass405.19
IUPAC Nameheptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
SMILESCCCCCCCOC(=O)C(NC(=O)c1ccc(C(F)(F)F)c(F)c1)C(C)C
InChIInChI=1S/C20H27F4NO3/c1-4-5-6-7-8-11-28-19(27)17(13(2)3)25-18(26)14-9-10-15(16(21)12-14)20(22,23)24/h9-10,12-13,17H,4-8,11H2,1-3H3,(H,25,26)
InChIKeyQTGIMUPMJGCRRY-UHFFFAOYSA-N
XLogP5.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739612
undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739606
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 heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
The IUPAC name of heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate (CID 91739602) is heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate is CCCCCCCOC(=O)C(NC(=O)c1ccc(C(F)(F)F)c(F)c1)C(C)C.
What is the InChIKey of heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
The InChIKey is QTGIMUPMJGCRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F4NO3/c1-4-5-6-7-8-11-28-19(27)17(13(2)3)25-18(26)14-9-10-15(16(21)12-14)20(22,23)24/h9-10,12-13,17H,4-8,11H2,1-3H3,(H,25,26).
What are the key properties of heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate has a molecular weight of 405.43 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 91739602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).