1-[(3R,4R)-3-(4-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

C21H19F3N6O2 — CID 166100714

IUPAC1-[(3R,4R)-3-(4-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cc(-c3cncnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H19F3N6O2/c1-2-20(31)29-10-18(30-9-17(27-28-30)15-7-25-13-26-8-15)19(11-29)32-12-14-3-5-16(6-4-14)21(22,23)24/h2-9,13,18-19H,1,10-12H2/t18-,19-/m1/s1
InChIKeyPQUMZMPYHMRYRZ-RTBURBONSA-N
MW444.42 g/mol
LogP2.91
Rot. Bonds6

About 1-[(3R,4R)-3-(4-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-3-(4-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166100714) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(4-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(4-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166100714
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name1-[(3R,4R)-3-(4-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cc(-c3cncnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H19F3N6O2/c1-2-20(31)29-10-18(30-9-17(27-28-30)15-7-25-13-26-8-15)19(11-29)32-12-14-3-5-16(6-4-14)21(22,23)24/h2-9,13,18-19H,1,10-12H2/t18-,19-/m1/s1
InChIKeyPQUMZMPYHMRYRZ-RTBURBONSA-N
XLogP2.91
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylic acid
CID 174214546
5-[1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrimidine
CID 174214668
N-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 166100700
tert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate
CID 166100922
tert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214663
tert-butyl 3-[4-(oxan-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214595
tert-butyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-(4-pyridin-3-yltriazol-1-yl)pyrrolidine-1-carboxylate
CID 174214530
1-[(3R,4R)-1-prop-2-enoyl-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-3-carbonitrile
CID 166100734
1-[(3R,4R)-3-[4-(hydroxymethyl)triazol-1-yl]-4-[(3-methylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 167642532
1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100935
2-[1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrazine
CID 166100772
N-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazole-4-carboxamide
CID 174214649

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(4-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-3-(4-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 166100714) is 1-[(3R,4R)-3-(4-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(4-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(4-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](n2cc(-c3cncnc3)nn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(3R,4R)-3-(4-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is PQUMZMPYHMRYRZ-RTBURBONSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-2-20(31)29-10-18(30-9-17(27-28-30)15-7-25-13-26-8-15)19(11-29)32-12-14-3-5-16(6-4-14)21(22,23)24/h2-9,13,18-19H,1,10-12H2/t18-,19-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(4-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-3-(4-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]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-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166100714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).