(E)-3-pyridin-2-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide;bis(2,2,2-trifluoroacetic acid)

C22H19F9N4O5 — CID 23160683

About (E)-3-pyridin-2-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide;bis(2,2,2-trifluoroacetic acid)

(E)-3-pyridin-2-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 23160683) has the molecular formula C22H19F9N4O5 and a molecular weight of 590.40 g/mol. Its IUPAC name is (E)-3-pyridin-2-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (E)-3-pyridin-2-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 23160683
• Molecular Formula: C22H19F9N4O5
• Molecular Weight: 590.40 g/mol
• Exact Mass: 590.12
• IUPAC Name: (E)-3-pyridin-2-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(/C=C/c1ccccn1)NC1CCN(c2ccc(C(F)(F)F)cn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4O.2C2HF3O2/c19-18(20,21)13-4-6-16(23-11-13)25-10-8-15(12-25)24-17(26)7-5-14-3-1-2-9-22-14;2*3-2(4,5)1(6)7/h1-7,9,11,15H,8,10,12H2,(H,24,26);2*(H,6,7)/b7-5+
• InChIKey: WHSZKZYTQPOKMF-WVKUUHRJSA-N
• XLogP: 4.17
• TPSA: 132.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.40
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-pyridin-2-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (E)-3-pyridin-2-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide;bis(2,2,2-trifluoroacetic acid) (CID 23160683) is (E)-3-pyridin-2-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (E)-3-pyridin-2-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (E)-3-pyridin-2-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide;bis(2,2,2-trifluoroacetic acid) is O=C(/C=C/c1ccccn1)NC1CCN(c2ccc(C(F)(F)F)cn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (E)-3-pyridin-2-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WHSZKZYTQPOKMF-WVKUUHRJSA-N. The full InChI is InChI=1S/C18H17F3N4O.2C2HF3O2/c19-18(20,21)13-4-6-16(23-11-13)25-10-8-15(12-25)24-17(26)7-5-14-3-1-2-9-22-14;2*3-2(4,5)1(6)7/h1-7,9,11,15H,8,10,12H2,(H,24,26);2*(H,6,7)/b7-5+;;.

What are the key properties of (E)-3-pyridin-2-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide;bis(2,2,2-trifluoroacetic acid)?

(E)-3-pyridin-2-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 590.40 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-pyridin-2-yl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 23160683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).