4-[bis(2,2,2-trifluoroacetyl)amino]-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide

C17H21F6N3O3 — CID 541721

IUPAC4-[bis(2,2,2-trifluoroacetyl)amino]-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide
SMILESCN(CC#CCN1CCCC1)C(=O)CCCN(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C17H21F6N3O3/c1-24(8-2-3-9-25-10-4-5-11-25)13(27)7-6-12-26(14(28)16(18,19)20)15(29)17(21,22)23/h4-12H2,1H3
InChIKeyLTAVTRBBFJUDME-UHFFFAOYSA-N
MW429.36 g/mol
LogP1.80
Rot. Bonds6

About 4-[bis(2,2,2-trifluoroacetyl)amino]-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide

4-[bis(2,2,2-trifluoroacetyl)amino]-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide (PubChem CID 541721) has the molecular formula C17H21F6N3O3 and a molecular weight of 429.36 g/mol. Its IUPAC name is 4-[bis(2,2,2-trifluoroacetyl)amino]-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide.

Molecular Properties

Compound Name4-[bis(2,2,2-trifluoroacetyl)amino]-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide
PubChem CID541721
Molecular FormulaC17H21F6N3O3
Molecular Weight429.36 g/mol
Exact Mass429.15
IUPAC Name4-[bis(2,2,2-trifluoroacetyl)amino]-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide
SMILESCN(CC#CCN1CCCC1)C(=O)CCCN(C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C17H21F6N3O3/c1-24(8-2-3-9-25-10-4-5-11-25)13(27)7-6-12-26(14(28)16(18,19)20)15(29)17(21,22)23/h4-12H2,1H3
InChIKeyLTAVTRBBFJUDME-UHFFFAOYSA-N
XLogP1.80
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[bis(2,2,2-trifluoroacetyl)amino]-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2,2,2-trifluoroacetyl)amino]-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide?
The IUPAC name of 4-[bis(2,2,2-trifluoroacetyl)amino]-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide (CID 541721) is 4-[bis(2,2,2-trifluoroacetyl)amino]-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide.
What is the SMILES notation for 4-[bis(2,2,2-trifluoroacetyl)amino]-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide?
The canonical SMILES for 4-[bis(2,2,2-trifluoroacetyl)amino]-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide is CN(CC#CCN1CCCC1)C(=O)CCCN(C(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of 4-[bis(2,2,2-trifluoroacetyl)amino]-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide?
The InChIKey is LTAVTRBBFJUDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F6N3O3/c1-24(8-2-3-9-25-10-4-5-11-25)13(27)7-6-12-26(14(28)16(18,19)20)15(29)17(21,22)23/h4-12H2,1H3.
What are the key properties of 4-[bis(2,2,2-trifluoroacetyl)amino]-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide?
4-[bis(2,2,2-trifluoroacetyl)amino]-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide has a molecular weight of 429.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2,2,2-trifluoroacetyl)amino]-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)butanamide is sourced from PubChem (CID 541721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).