(E)-4-(dimethylamino)-1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one

C25H27F3N6O2 — CID 166100924

About (E)-4-(dimethylamino)-1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 166100924) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one
• PubChem CID: 166100924
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: (E)-4-(dimethylamino)-1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one
• SMILES: CN(C)C/C=C/C(=O)N1C[C@@H](n2cc(-c3cccnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
• InChI: InChI=1S/C25H27F3N6O2/c1-32(2)12-4-6-24(35)33-15-22(34-14-21(30-31-34)19-5-3-11-29-13-19)23(16-33)36-17-18-7-9-20(10-8-18)25(26,27)28/h3-11,13-14,22-23H,12,15-17H2,1-2H3/b6-4+/t22-,23-/m1/s1
• InChIKey: HBCMFIFOEYBWCN-UOKXHJNXSA-N
• XLogP: 3.45
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.45
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 (E)-4-(dimethylamino)-1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(dimethylamino)-1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one (CID 166100924) is (E)-4-(dimethylamino)-1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-(dimethylamino)-1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(dimethylamino)-1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1C[C@@H](n2cc(-c3cccnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.

What is the InChIKey of (E)-4-(dimethylamino)-1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one?

The InChIKey is HBCMFIFOEYBWCN-UOKXHJNXSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-32(2)12-4-6-24(35)33-15-22(34-14-21(30-31-34)19-5-3-11-29-13-19)23(16-33)36-17-18-7-9-20(10-8-18)25(26,27)28/h3-11,13-14,22-23H,12,15-17H2,1-2H3/b6-4+/t22-,23-/m1/s1.

What are the key properties of (E)-4-(dimethylamino)-1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one?

(E)-4-(dimethylamino)-1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 500.53 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 166100924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).