pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate

C28H41F4NO3 — CID 91739323

IUPACpentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C28H41F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-36-27(35)25-16-15-19-33(25)26(34)22-17-18-23(24(29)21-22)28(30,31)32/h17-18,21,25H,2-16,19-20H2,1H3
InChIKeyMUXYXMGZFRYPPE-UHFFFAOYSA-N
MW515.63 g/mol
LogP8.08
Rot. Bonds16

About pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate

pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate (PubChem CID 91739323) has the molecular formula C28H41F4NO3 and a molecular weight of 515.63 g/mol. Its IUPAC name is pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
PubChem CID91739323
Molecular FormulaC28H41F4NO3
Molecular Weight515.63 g/mol
Exact Mass515.30
IUPAC Namepentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C28H41F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-36-27(35)25-16-15-19-33(25)26(34)22-17-18-23(24(29)21-22)28(30,31)32/h17-18,21,25H,2-16,19-20H2,1H3
InChIKeyMUXYXMGZFRYPPE-UHFFFAOYSA-N
XLogP8.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739319
tetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739342
octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91737975
decyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739308
hexadecyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739313
hexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739301
nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 91710725
butyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91711971
hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 91722297
ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate
CID 56622228
benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 166200565
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545

Frequently Asked Questions

What is the IUPAC name of pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate (CID 91739323) is pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is MUXYXMGZFRYPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-36-27(35)25-16-15-19-33(25)26(34)22-17-18-23(24(29)21-22)28(30,31)32/h17-18,21,25H,2-16,19-20H2,1H3.
What are the key properties of pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 515.63 g/mol, XLogP of 8.08, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91739323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).