1-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one

C21H22F4N4O3 — CID 118958523

IUPAC1-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C21H22F4N4O3/c22-14-3-1-4-15(11-14)32-17-12-16(21(23,24)25)26-19(27-17)28-9-6-20(31,7-10-28)13-29-8-2-5-18(29)30/h1,3-4,11-12,31H,2,5-10,13H2
InChIKeyPHPIBQGNEKZAKD-UHFFFAOYSA-N
MW454.42 g/mol
LogP3.38
Rot. Bonds5

About 1-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one

1-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one (PubChem CID 118958523) has the molecular formula C21H22F4N4O3 and a molecular weight of 454.42 g/mol. Its IUPAC name is 1-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one
PubChem CID118958523
Molecular FormulaC21H22F4N4O3
Molecular Weight454.42 g/mol
Exact Mass454.16
IUPAC Name1-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C21H22F4N4O3/c22-14-3-1-4-15(11-14)32-17-12-16(21(23,24)25)26-19(27-17)28-9-6-20(31,7-10-28)13-29-8-2-5-18(29)30/h1,3-4,11-12,31H,2,5-10,13H2
InChIKeyPHPIBQGNEKZAKD-UHFFFAOYSA-N
XLogP3.38
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one (CID 118958523) is 1-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one is O=C1CCCN1CC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is PHPIBQGNEKZAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O3/c22-14-3-1-4-15(11-14)32-17-12-16(21(23,24)25)26-19(27-17)28-9-6-20(31,7-10-28)13-29-8-2-5-18(29)30/h1,3-4,11-12,31H,2,5-10,13H2.
What are the key properties of 1-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one?
1-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 454.42 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 118958523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).