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

C22H25F3N4O3 — CID 166100864

IUPAC1-[(3R,4R)-3-[4-(oxan-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cc(C3CCOCC3)nn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H25F3N4O3/c1-2-21(30)28-12-19(29-11-18(26-27-29)16-7-9-31-10-8-16)20(13-28)32-14-15-3-5-17(6-4-15)22(23,24)25/h2-6,11,16,19-20H,1,7-10,12-14H2/t19-,20-/m1/s1
InChIKeyOMQJDWIUTQWPGX-WOJBJXKFSA-N
MW450.46 g/mol
LogP3.35
Rot. Bonds6

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

1-[(3R,4R)-3-[4-(oxan-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166100864) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[4-(oxan-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-[4-(oxan-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166100864
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name1-[(3R,4R)-3-[4-(oxan-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](n2cc(C3CCOCC3)nn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H25F3N4O3/c1-2-21(30)28-12-19(29-11-18(26-27-29)16-7-9-31-10-8-16)20(13-28)32-14-15-3-5-17(6-4-15)22(23,24)25/h2-6,11,16,19-20H,1,7-10,12-14H2/t19-,20-/m1/s1
InChIKeyOMQJDWIUTQWPGX-WOJBJXKFSA-N
XLogP3.35
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(oxan-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-3-[4-(oxan-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 166100864) is 1-[(3R,4R)-3-[4-(oxan-4-yl)triazol-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-(oxan-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-3-[4-(oxan-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](n2cc(C3CCOCC3)nn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(3R,4R)-3-[4-(oxan-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is OMQJDWIUTQWPGX-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-2-21(30)28-12-19(29-11-18(26-27-29)16-7-9-31-10-8-16)20(13-28)32-14-15-3-5-17(6-4-15)22(23,24)25/h2-6,11,16,19-20H,1,7-10,12-14H2/t19-,20-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[4-(oxan-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-3-[4-(oxan-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 450.46 g/mol, XLogP of 3.35, 6 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-(oxan-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166100864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).