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

C30H47F4NO3 — CID 91739565

IUPACheptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(NC(=O)c1ccc(F)cc1C(F)(F)F)C(C)C
InChIInChI=1S/C30H47F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-38-29(37)27(23(2)3)35-28(36)25-20-19-24(31)22-26(25)30(32,33)34/h19-20,22-23,27H,4-18,21H2,1-3H3,(H,35,36)
InChIKeyQHXAUWGGEHTARQ-UHFFFAOYSA-N
MW545.70 g/mol
LogP9.01
Rot. Bonds20

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

heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate (PubChem CID 91739565) has the molecular formula C30H47F4NO3 and a molecular weight of 545.70 g/mol. Its IUPAC name is heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameheptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
PubChem CID91739565
Molecular FormulaC30H47F4NO3
Molecular Weight545.70 g/mol
Exact Mass545.35
IUPAC Nameheptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(NC(=O)c1ccc(F)cc1C(F)(F)F)C(C)C
InChIInChI=1S/C30H47F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-38-29(37)27(23(2)3)35-28(36)25-20-19-24(31)22-26(25)30(32,33)34/h19-20,22-23,27H,4-18,21H2,1-3H3,(H,35,36)
InChIKeyQHXAUWGGEHTARQ-UHFFFAOYSA-N
XLogP9.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.70
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
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
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
butyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91742056
heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 91738163
octyl 2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoate
CID 91734496

Frequently Asked Questions

What is the IUPAC name of heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
The IUPAC name of heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate (CID 91739565) is heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate is CCCCCCCCCCCCCCCCCOC(=O)C(NC(=O)c1ccc(F)cc1C(F)(F)F)C(C)C.
What is the InChIKey of heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
The InChIKey is QHXAUWGGEHTARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-38-29(37)27(23(2)3)35-28(36)25-20-19-24(31)22-26(25)30(32,33)34/h19-20,22-23,27H,4-18,21H2,1-3H3,(H,35,36).
What are the key properties of heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate has a molecular weight of 545.70 g/mol, XLogP of 9.01, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 91739565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).