3-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]butanamide

C16H22F3N3O — CID 86787162

IUPAC3-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]butanamide
SMILESCCN1CCC(NC(C)CC(N)=O)C1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H22F3N3O/c1-3-22-5-4-13(21-9(2)6-14(20)23)16(22)10-7-11(17)15(19)12(18)8-10/h7-9,13,16,21H,3-6H2,1-2H3,(H2,20,23)
InChIKeyKYMLHXCZENFNSF-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.09
Rot. Bonds6

About 3-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]butanamide

3-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]butanamide (PubChem CID 86787162) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is 3-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]butanamide.

Molecular Properties

Compound Name3-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]butanamide
PubChem CID86787162
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name3-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]butanamide
SMILESCCN1CCC(NC(C)CC(N)=O)C1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C16H22F3N3O/c1-3-22-5-4-13(21-9(2)6-14(20)23)16(22)10-7-11(17)15(19)12(18)8-10/h7-9,13,16,21H,3-6H2,1-2H3,(H2,20,23)
InChIKeyKYMLHXCZENFNSF-UHFFFAOYSA-N
XLogP2.09
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]butanamide?
The IUPAC name of 3-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]butanamide (CID 86787162) is 3-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]butanamide.
What is the SMILES notation for 3-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]butanamide?
The canonical SMILES for 3-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]butanamide is CCN1CCC(NC(C)CC(N)=O)C1c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]butanamide?
The InChIKey is KYMLHXCZENFNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-3-22-5-4-13(21-9(2)6-14(20)23)16(22)10-7-11(17)15(19)12(18)8-10/h7-9,13,16,21H,3-6H2,1-2H3,(H2,20,23).
What are the key properties of 3-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]butanamide?
3-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]butanamide has a molecular weight of 329.37 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]butanamide is sourced from PubChem (CID 86787162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).