3-(3-fluoroanilino)-N-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxamide

C19H20FN3O2S — CID 155872984

IUPAC3-(3-fluoroanilino)-N-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)C1(Nc2cccc(F)c2)CCN(C(=O)/C=C/c2cccs2)C1
InChIInChI=1S/C19H20FN3O2S/c1-21-18(25)19(22-15-5-2-4-14(20)12-15)9-10-23(13-19)17(24)8-7-16-6-3-11-26-16/h2-8,11-12,22H,9-10,13H2,1H3,(H,21,25)/b8-7+
InChIKeyJUKMPFYXBZFZCG-BQYQJAHWSA-N
MW373.45 g/mol
LogP2.73
Rot. Bonds5

About 3-(3-fluoroanilino)-N-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxamide

3-(3-fluoroanilino)-N-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxamide (PubChem CID 155872984) has the molecular formula C19H20FN3O2S and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-(3-fluoroanilino)-N-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-(3-fluoroanilino)-N-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxamide
PubChem CID155872984
Molecular FormulaC19H20FN3O2S
Molecular Weight373.45 g/mol
Exact Mass373.13
IUPAC Name3-(3-fluoroanilino)-N-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)C1(Nc2cccc(F)c2)CCN(C(=O)/C=C/c2cccs2)C1
InChIInChI=1S/C19H20FN3O2S/c1-21-18(25)19(22-15-5-2-4-14(20)12-15)9-10-23(13-19)17(24)8-7-16-6-3-11-26-16/h2-8,11-12,22H,9-10,13H2,1H3,(H,21,25)/b8-7+
InChIKeyJUKMPFYXBZFZCG-BQYQJAHWSA-N
XLogP2.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.73
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-(3-fluoroanilino)-N-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxamide?
The IUPAC name of 3-(3-fluoroanilino)-N-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxamide (CID 155872984) is 3-(3-fluoroanilino)-N-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-(3-fluoroanilino)-N-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 3-(3-fluoroanilino)-N-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxamide is CNC(=O)C1(Nc2cccc(F)c2)CCN(C(=O)/C=C/c2cccs2)C1.
What is the InChIKey of 3-(3-fluoroanilino)-N-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxamide?
The InChIKey is JUKMPFYXBZFZCG-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H20FN3O2S/c1-21-18(25)19(22-15-5-2-4-14(20)12-15)9-10-23(13-19)17(24)8-7-16-6-3-11-26-16/h2-8,11-12,22H,9-10,13H2,1H3,(H,21,25)/b8-7+.
What are the key properties of 3-(3-fluoroanilino)-N-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxamide?
3-(3-fluoroanilino)-N-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxamide has a molecular weight of 373.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)-N-methyl-1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155872984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).