1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

C21H19F3N6O2 — CID 166100615

About 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166100615) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166100615
• Molecular Formula: C21H19F3N6O2
• Molecular Weight: 444.42 g/mol
• Exact Mass: 444.15
• IUPAC Name: 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H](n2cc(-c3cccnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)nc2)C1
• InChI: InChI=1S/C21H19F3N6O2/c1-2-20(31)29-11-17(30-10-16(27-28-30)15-4-3-7-25-9-15)18(12-29)32-13-14-5-6-19(26-8-14)21(22,23)24/h2-10,17-18H,1,11-13H2/t17-,18-/m1/s1
• InChIKey: XNZQHWIFHMOPOD-QZTJIDSGSA-N
• XLogP: 2.91
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.42
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 166100615) is 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](n2cc(-c3cccnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)nc2)C1.

What is the InChIKey of 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is XNZQHWIFHMOPOD-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-2-20(31)29-11-17(30-10-16(27-28-30)15-4-3-7-25-9-15)18(12-29)32-13-14-5-6-19(26-8-14)21(22,23)24/h2-10,17-18H,1,11-13H2/t17-,18-/m1/s1.

What are the key properties of 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 444.42 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166100615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).