3-hydroxy-1-prop-2-enoyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide

C18H21F3N2O4 — CID 172889677

IUPAC3-hydroxy-1-prop-2-enoyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CCC(O)(C(=O)NCCc2ccc(OCC(F)(F)F)cc2)C1
InChIInChI=1S/C18H21F3N2O4/c1-2-15(24)23-10-8-17(26,11-23)16(25)22-9-7-13-3-5-14(6-4-13)27-12-18(19,20)21/h2-6,26H,1,7-12H2,(H,22,25)
InChIKeyJNQHEAHZHYYNSB-UHFFFAOYSA-N
MW386.37 g/mol
LogP1.44
Rot. Bonds7

About 3-hydroxy-1-prop-2-enoyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide

3-hydroxy-1-prop-2-enoyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 172889677) has the molecular formula C18H21F3N2O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 3-hydroxy-1-prop-2-enoyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-hydroxy-1-prop-2-enoyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide
PubChem CID172889677
Molecular FormulaC18H21F3N2O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Name3-hydroxy-1-prop-2-enoyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CCC(O)(C(=O)NCCc2ccc(OCC(F)(F)F)cc2)C1
InChIInChI=1S/C18H21F3N2O4/c1-2-15(24)23-10-8-17(26,11-23)16(25)22-9-7-13-3-5-14(6-4-13)27-12-18(19,20)21/h2-6,26H,1,7-12H2,(H,22,25)
InChIKeyJNQHEAHZHYYNSB-UHFFFAOYSA-N
XLogP1.44
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-prop-2-enoyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 3-hydroxy-1-prop-2-enoyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide (CID 172889677) is 3-hydroxy-1-prop-2-enoyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-hydroxy-1-prop-2-enoyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 3-hydroxy-1-prop-2-enoyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide is C=CC(=O)N1CCC(O)(C(=O)NCCc2ccc(OCC(F)(F)F)cc2)C1.
What is the InChIKey of 3-hydroxy-1-prop-2-enoyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is JNQHEAHZHYYNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O4/c1-2-15(24)23-10-8-17(26,11-23)16(25)22-9-7-13-3-5-14(6-4-13)27-12-18(19,20)21/h2-6,26H,1,7-12H2,(H,22,25).
What are the key properties of 3-hydroxy-1-prop-2-enoyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide?
3-hydroxy-1-prop-2-enoyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 386.37 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-prop-2-enoyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 172889677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).