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

C15H21F6N3O4 — CID 167987144

IUPACN-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C/C=C/C(=O)N1CCC(NC(=O)CC(F)(F)F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20F3N3O2.C2HF3O2/c1-18(2)6-3-4-12(21)19-7-5-10(9-19)17-11(20)8-13(14,15)16;3-2(4,5)1(6)7/h3-4,10H,5-9H2,1-2H3,(H,17,20);(H,6,7)/b4-3+;
InChIKeyJWNMVXZJIKBKGD-BJILWQEISA-N
MW421.34 g/mol
LogP1.41
Rot. Bonds5

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

N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid (PubChem CID 167987144) has the molecular formula C15H21F6N3O4 and a molecular weight of 421.34 g/mol. Its IUPAC name is N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid
PubChem CID167987144
Molecular FormulaC15H21F6N3O4
Molecular Weight421.34 g/mol
Exact Mass421.14
IUPAC NameN-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C/C=C/C(=O)N1CCC(NC(=O)CC(F)(F)F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20F3N3O2.C2HF3O2/c1-18(2)6-3-4-12(21)19-7-5-10(9-19)17-11(20)8-13(14,15)16;3-2(4,5)1(6)7/h3-4,10H,5-9H2,1-2H3,(H,17,20);(H,6,7)/b4-3+;
InChIKeyJWNMVXZJIKBKGD-BJILWQEISA-N
XLogP1.41
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 51.41
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 N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid (CID 167987144) is N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid is CN(C)C/C=C/C(=O)N1CCC(NC(=O)CC(F)(F)F)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is JWNMVXZJIKBKGD-BJILWQEISA-N. The full InChI is InChI=1S/C13H20F3N3O2.C2HF3O2/c1-18(2)6-3-4-12(21)19-7-5-10(9-19)17-11(20)8-13(14,15)16;3-2(4,5)1(6)7/h3-4,10H,5-9H2,1-2H3,(H,17,20);(H,6,7)/b4-3+;.
What are the key properties of N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid?
N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 421.34 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167987144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).