prop-2-ynyl 4-[4-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C19H21F3N4O4S — CID 3858151

About prop-2-ynyl 4-[4-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

prop-2-ynyl 4-[4-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 3858151) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is prop-2-ynyl 4-[4-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: prop-2-ynyl 4-[4-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 3858151
• Molecular Formula: C19H21F3N4O4S
• Molecular Weight: 458.46 g/mol
• Exact Mass: 458.12
• IUPAC Name: prop-2-ynyl 4-[4-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
• SMILES: C#CCOC(=O)N1CCC(c2nc(C(=O)N3CCC(NC(=O)C(F)(F)F)C3)cs2)CC1
• InChI: InChI=1S/C19H21F3N4O4S/c1-2-9-30-18(29)25-6-3-12(4-7-25)15-24-14(11-31-15)16(27)26-8-5-13(10-26)23-17(28)19(20,21)22/h1,11-13H,3-10H2,(H,23,28)
• InChIKey: MDWMVPIYLQMDIM-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.46
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[4-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of prop-2-ynyl 4-[4-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 3858151) is prop-2-ynyl 4-[4-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for prop-2-ynyl 4-[4-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for prop-2-ynyl 4-[4-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is C#CCOC(=O)N1CCC(c2nc(C(=O)N3CCC(NC(=O)C(F)(F)F)C3)cs2)CC1.

What is the InChIKey of prop-2-ynyl 4-[4-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The InChIKey is MDWMVPIYLQMDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O4S/c1-2-9-30-18(29)25-6-3-12(4-7-25)15-24-14(11-31-15)16(27)26-8-5-13(10-26)23-17(28)19(20,21)22/h1,11-13H,3-10H2,(H,23,28).

What are the key properties of prop-2-ynyl 4-[4-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

prop-2-ynyl 4-[4-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 458.46 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-ynyl 4-[4-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3858151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).