N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide

C13H20F3N3O2 — CID 154872121

IUPACN-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
SMILESCN(C)C/C=C/C(=O)N1CCC(NC(=O)CC(F)(F)F)C1
InChIInChI=1S/C13H20F3N3O2/c1-18(2)6-3-4-12(21)19-7-5-10(9-19)17-11(20)8-13(14,15)16/h3-4,10H,5-9H2,1-2H3,(H,17,20)/b4-3+
InChIKeyPYSCTBSPSWBLOP-ONEGZZNKSA-N
MW307.32 g/mol
LogP0.77
Rot. Bonds5

About N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide

N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide (PubChem CID 154872121) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
PubChem CID154872121
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC NameN-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
SMILESCN(C)C/C=C/C(=O)N1CCC(NC(=O)CC(F)(F)F)C1
InChIInChI=1S/C13H20F3N3O2/c1-18(2)6-3-4-12(21)19-7-5-10(9-19)17-11(20)8-13(14,15)16/h3-4,10H,5-9H2,1-2H3,(H,17,20)/b4-3+
InChIKeyPYSCTBSPSWBLOP-ONEGZZNKSA-N
XLogP0.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide (CID 154872121) is N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide is CN(C)C/C=C/C(=O)N1CCC(NC(=O)CC(F)(F)F)C1.
What is the InChIKey of N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide?
The InChIKey is PYSCTBSPSWBLOP-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-18(2)6-3-4-12(21)19-7-5-10(9-19)17-11(20)8-13(14,15)16/h3-4,10H,5-9H2,1-2H3,(H,17,20)/b4-3+.
What are the key properties of N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide?
N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide has a molecular weight of 307.32 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 154872121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).