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

C21H19F3N6O2 — CID 166101008

IUPAC1-[(3R,4R)-3-(4-pyrimidin-4-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cc(-c3ccncn3)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)16-7-8-25-13-26-16)19(11-29)32-12-14-3-5-15(6-4-14)21(22,23)24/h2-9,13,18-19H,1,10-12H2/t18-,19-/m1/s1
InChIKeyLQQGPISYHXRXRQ-RTBURBONSA-N
MW444.42 g/mol
LogP2.91
Rot. Bonds6

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

1-[(3R,4R)-3-(4-pyrimidin-4-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166101008) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(4-pyrimidin-4-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-4-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166101008
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name1-[(3R,4R)-3-(4-pyrimidin-4-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cc(-c3ccncn3)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)16-7-8-25-13-26-16)19(11-29)32-12-14-3-5-15(6-4-14)21(22,23)24/h2-9,13,18-19H,1,10-12H2/t18-,19-/m1/s1
InChIKeyLQQGPISYHXRXRQ-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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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(4-pyrimidin-4-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-4-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 166101008) is 1-[(3R,4R)-3-(4-pyrimidin-4-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-4-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-4-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](n2cc(-c3ccncn3)nn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(3R,4R)-3-(4-pyrimidin-4-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is LQQGPISYHXRXRQ-RTBURBONSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-2-20(31)29-10-18(30-9-17(27-28-30)16-7-8-25-13-26-16)19(11-29)32-12-14-3-5-15(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-4-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-3-(4-pyrimidin-4-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-4-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166101008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).