4-[(2R)-1-formyl-2-methylpyrrolidin-1-ium-1-yl]-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

C19H24F3N2O3+ — CID 57142118

IUPAC4-[(2R)-1-formyl-2-methylpyrrolidin-1-ium-1-yl]-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESC[C@@H]1CCC[N+]1(C=O)C(=O)CCC(=O)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H24F3N2O3/c1-14-4-3-11-24(14,13-25)18(27)10-9-17(26)23(2)12-15-5-7-16(8-6-15)19(20,21)22/h5-8,13-14H,3-4,9-12H2,1-2H3/q+1/t14-,24?/m1/s1
InChIKeyBCBKJJNEKFBDKJ-GMBBYQRISA-N
MW385.41 g/mol
LogP3.13
Rot. Bonds6

About 4-[(2R)-1-formyl-2-methylpyrrolidin-1-ium-1-yl]-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

4-[(2R)-1-formyl-2-methylpyrrolidin-1-ium-1-yl]-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 57142118) has the molecular formula C19H24F3N2O3+ and a molecular weight of 385.41 g/mol. Its IUPAC name is 4-[(2R)-1-formyl-2-methylpyrrolidin-1-ium-1-yl]-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-[(2R)-1-formyl-2-methylpyrrolidin-1-ium-1-yl]-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID57142118
Molecular FormulaC19H24F3N2O3+
Molecular Weight385.41 g/mol
Exact Mass385.17
IUPAC Name4-[(2R)-1-formyl-2-methylpyrrolidin-1-ium-1-yl]-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESC[C@@H]1CCC[N+]1(C=O)C(=O)CCC(=O)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H24F3N2O3/c1-14-4-3-11-24(14,13-25)18(27)10-9-17(26)23(2)12-15-5-7-16(8-6-15)19(20,21)22/h5-8,13-14H,3-4,9-12H2,1-2H3/q+1/t14-,24?/m1/s1
InChIKeyBCBKJJNEKFBDKJ-GMBBYQRISA-N
XLogP3.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-formyl-2-methylpyrrolidin-1-ium-1-yl]-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-[(2R)-1-formyl-2-methylpyrrolidin-1-ium-1-yl]-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (CID 57142118) is 4-[(2R)-1-formyl-2-methylpyrrolidin-1-ium-1-yl]-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-[(2R)-1-formyl-2-methylpyrrolidin-1-ium-1-yl]-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-[(2R)-1-formyl-2-methylpyrrolidin-1-ium-1-yl]-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is C[C@@H]1CCC[N+]1(C=O)C(=O)CCC(=O)N(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[(2R)-1-formyl-2-methylpyrrolidin-1-ium-1-yl]-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is BCBKJJNEKFBDKJ-GMBBYQRISA-N. The full InChI is InChI=1S/C19H24F3N2O3/c1-14-4-3-11-24(14,13-25)18(27)10-9-17(26)23(2)12-15-5-7-16(8-6-15)19(20,21)22/h5-8,13-14H,3-4,9-12H2,1-2H3/q+1/t14-,24?/m1/s1.
What are the key properties of 4-[(2R)-1-formyl-2-methylpyrrolidin-1-ium-1-yl]-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
4-[(2R)-1-formyl-2-methylpyrrolidin-1-ium-1-yl]-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 385.41 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-formyl-2-methylpyrrolidin-1-ium-1-yl]-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 57142118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).