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

C23H20F3N5O2 — CID 166100783

IUPAC1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C[C@@H](n2cc(-c3cccnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H20F3N5O2/c1-2-4-22(32)30-13-20(31-12-19(28-29-31)17-5-3-10-27-11-17)21(14-30)33-15-16-6-8-18(9-7-16)23(24,25)26/h3,5-12,20-21H,13-15H2,1H3/t20-,21-/m1/s1
InChIKeyABXKAYPMYOQASY-NHCUHLMSSA-N
MW455.44 g/mol
LogP3.35
Rot. Bonds5

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

1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 166100783) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID166100783
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C[C@@H](n2cc(-c3cccnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H20F3N5O2/c1-2-4-22(32)30-13-20(31-12-19(28-29-31)17-5-3-10-27-11-17)21(14-30)33-15-16-6-8-18(9-7-16)23(24,25)26/h3,5-12,20-21H,13-15H2,1H3/t20-,21-/m1/s1
InChIKeyABXKAYPMYOQASY-NHCUHLMSSA-N
XLogP3.35
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-yn-1-one (CID 166100783) is 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1C[C@@H](n2cc(-c3cccnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is ABXKAYPMYOQASY-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-2-4-22(32)30-13-20(31-12-19(28-29-31)17-5-3-10-27-11-17)21(14-30)33-15-16-6-8-18(9-7-16)23(24,25)26/h3,5-12,20-21H,13-15H2,1H3/t20-,21-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-yn-1-one?
1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 455.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 166100783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).