N-methyl-1-[2-[methyl(prop-2-enoyl)amino]acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C13H18F3N3O3 — CID 166406795

IUPACN-methyl-1-[2-[methyl(prop-2-enoyl)amino]acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESC=CC(=O)N(C)CC(=O)N1CCC(C(=O)NC)(C(F)(F)F)C1
InChIInChI=1S/C13H18F3N3O3/c1-4-9(20)18(3)7-10(21)19-6-5-12(8-19,11(22)17-2)13(14,15)16/h4H,1,5-8H2,2-3H3,(H,17,22)
InChIKeyCHGKDVUDPMDUQV-UHFFFAOYSA-N
MW321.30 g/mol
LogP0.16
Rot. Bonds4

About N-methyl-1-[2-[methyl(prop-2-enoyl)amino]acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-methyl-1-[2-[methyl(prop-2-enoyl)amino]acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 166406795) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is N-methyl-1-[2-[methyl(prop-2-enoyl)amino]acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[2-[methyl(prop-2-enoyl)amino]acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID166406795
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC NameN-methyl-1-[2-[methyl(prop-2-enoyl)amino]acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESC=CC(=O)N(C)CC(=O)N1CCC(C(=O)NC)(C(F)(F)F)C1
InChIInChI=1S/C13H18F3N3O3/c1-4-9(20)18(3)7-10(21)19-6-5-12(8-19,11(22)17-2)13(14,15)16/h4H,1,5-8H2,2-3H3,(H,17,22)
InChIKeyCHGKDVUDPMDUQV-UHFFFAOYSA-N
XLogP0.16
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.16
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-methyl-1-[2-[methyl(prop-2-enoyl)amino]acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-methyl-1-[2-[methyl(prop-2-enoyl)amino]acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 166406795) is N-methyl-1-[2-[methyl(prop-2-enoyl)amino]acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-methyl-1-[2-[methyl(prop-2-enoyl)amino]acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-methyl-1-[2-[methyl(prop-2-enoyl)amino]acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is C=CC(=O)N(C)CC(=O)N1CCC(C(=O)NC)(C(F)(F)F)C1.
What is the InChIKey of N-methyl-1-[2-[methyl(prop-2-enoyl)amino]acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is CHGKDVUDPMDUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-4-9(20)18(3)7-10(21)19-6-5-12(8-19,11(22)17-2)13(14,15)16/h4H,1,5-8H2,2-3H3,(H,17,22).
What are the key properties of N-methyl-1-[2-[methyl(prop-2-enoyl)amino]acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-methyl-1-[2-[methyl(prop-2-enoyl)amino]acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 321.30 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-[methyl(prop-2-enoyl)amino]acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 166406795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).