3,3,3-trifluoro-N-[[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide

C13H19F3N4O — CID 56754093

IUPAC3,3,3-trifluoro-N-[[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide
SMILESCn1ccnc1CN1CCC(CNC(=O)CC(F)(F)F)C1
InChIInChI=1S/C13H19F3N4O/c1-19-5-3-17-11(19)9-20-4-2-10(8-20)7-18-12(21)6-13(14,15)16/h3,5,10H,2,4,6-9H2,1H3,(H,18,21)
InChIKeyXDBSQVJNWAVRDB-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.31
Rot. Bonds5

About 3,3,3-trifluoro-N-[[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide

3,3,3-trifluoro-N-[[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide (PubChem CID 56754093) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide
PubChem CID56754093
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name3,3,3-trifluoro-N-[[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide
SMILESCn1ccnc1CN1CCC(CNC(=O)CC(F)(F)F)C1
InChIInChI=1S/C13H19F3N4O/c1-19-5-3-17-11(19)9-20-4-2-10(8-20)7-18-12(21)6-13(14,15)16/h3,5,10H,2,4,6-9H2,1H3,(H,18,21)
InChIKeyXDBSQVJNWAVRDB-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide (CID 56754093) is 3,3,3-trifluoro-N-[[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide is Cn1ccnc1CN1CCC(CNC(=O)CC(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-N-[[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide?
The InChIKey is XDBSQVJNWAVRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-19-5-3-17-11(19)9-20-4-2-10(8-20)7-18-12(21)6-13(14,15)16/h3,5,10H,2,4,6-9H2,1H3,(H,18,21).
What are the key properties of 3,3,3-trifluoro-N-[[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide?
3,3,3-trifluoro-N-[[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide has a molecular weight of 304.32 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[[1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide is sourced from PubChem (CID 56754093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).