1-[3-(methylamino)pyrrolidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one

C13H19F3N4O — CID 139544031

IUPAC1-[3-(methylamino)pyrrolidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
SMILESCNC1CCN(C(=O)CCc2nccn2CC(F)(F)F)C1
InChIInChI=1S/C13H19F3N4O/c1-17-10-4-6-19(8-10)12(21)3-2-11-18-5-7-20(11)9-13(14,15)16/h5,7,10,17H,2-4,6,8-9H2,1H3
InChIKeyAFJWVBGPDMNOMY-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.20
Rot. Bonds5

About 1-[3-(methylamino)pyrrolidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one

1-[3-(methylamino)pyrrolidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one (PubChem CID 139544031) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 1-[3-(methylamino)pyrrolidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(methylamino)pyrrolidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
PubChem CID139544031
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name1-[3-(methylamino)pyrrolidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
SMILESCNC1CCN(C(=O)CCc2nccn2CC(F)(F)F)C1
InChIInChI=1S/C13H19F3N4O/c1-17-10-4-6-19(8-10)12(21)3-2-11-18-5-7-20(11)9-13(14,15)16/h5,7,10,17H,2-4,6,8-9H2,1H3
InChIKeyAFJWVBGPDMNOMY-UHFFFAOYSA-N
XLogP1.20
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)pyrrolidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
The IUPAC name of 1-[3-(methylamino)pyrrolidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one (CID 139544031) is 1-[3-(methylamino)pyrrolidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-(methylamino)pyrrolidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
The canonical SMILES for 1-[3-(methylamino)pyrrolidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one is CNC1CCN(C(=O)CCc2nccn2CC(F)(F)F)C1.
What is the InChIKey of 1-[3-(methylamino)pyrrolidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
The InChIKey is AFJWVBGPDMNOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-17-10-4-6-19(8-10)12(21)3-2-11-18-5-7-20(11)9-13(14,15)16/h5,7,10,17H,2-4,6,8-9H2,1H3.
What are the key properties of 1-[3-(methylamino)pyrrolidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one?
1-[3-(methylamino)pyrrolidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one has a molecular weight of 304.32 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)pyrrolidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one is sourced from PubChem (CID 139544031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).