3-pyridin-3-ylpropyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

C20H19F3N2O3 — CID 55358758

IUPAC3-pyridin-3-ylpropyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESO=C(OCCCc1cccnc1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H19F3N2O3/c21-20(22,23)16-6-1-7-17(11-16)25-13-15(10-18(25)26)19(27)28-9-3-5-14-4-2-8-24-12-14/h1-2,4,6-8,11-12,15H,3,5,9-10,13H2
InChIKeyQTELBQSQSKXLBZ-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.63
Rot. Bonds6

About 3-pyridin-3-ylpropyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

3-pyridin-3-ylpropyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (PubChem CID 55358758) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
PubChem CID55358758
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name3-pyridin-3-ylpropyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESO=C(OCCCc1cccnc1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H19F3N2O3/c21-20(22,23)16-6-1-7-17(11-16)25-13-15(10-18(25)26)19(27)28-9-3-5-14-4-2-8-24-12-14/h1-2,4,6-8,11-12,15H,3,5,9-10,13H2
InChIKeyQTELBQSQSKXLBZ-UHFFFAOYSA-N
XLogP3.63
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-N-(pyridin-3-ylmethyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188698
methyl 5-oxo-1-pyridin-3-ylpyrrolidine-3-carboxylate
CID 50873886
2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 71572693
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 126135011
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 22108765
methyl 5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate
CID 168695126
N-[3-[[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55904734
N-(2-ethoxy-3-pyridinyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 55678986
N-[(4-chlorophenyl)methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188634
5-oxo-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 17456684
1-(3-bromophenyl)-N-cyclopropyl-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42953091
4-(2-ethylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 113188642

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The IUPAC name of 3-pyridin-3-ylpropyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (CID 55358758) is 3-pyridin-3-ylpropyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for 3-pyridin-3-ylpropyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is O=C(OCCCc1cccnc1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-pyridin-3-ylpropyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The InChIKey is QTELBQSQSKXLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c21-20(22,23)16-6-1-7-17(11-16)25-13-15(10-18(25)26)19(27)28-9-3-5-14-4-2-8-24-12-14/h1-2,4,6-8,11-12,15H,3,5,9-10,13H2.
What are the key properties of 3-pyridin-3-ylpropyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
3-pyridin-3-ylpropyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate has a molecular weight of 392.38 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 55358758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).