4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1-[4-(3,3,3-trifluoro-2-oxopropyl)phenyl]pyridin-2-one

C26H27F3N4O3 — CID 58458104

IUPAC4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1-[4-(3,3,3-trifluoro-2-oxopropyl)phenyl]pyridin-2-one
SMILESCCCc1cnc(N2CCC(Oc3ccn(-c4ccc(CC(=O)C(F)(F)F)cc4)c(=O)c3)CC2)nc1
InChIInChI=1S/C26H27F3N4O3/c1-2-3-19-16-30-25(31-17-19)32-11-8-21(9-12-32)36-22-10-13-33(24(35)15-22)20-6-4-18(5-7-20)14-23(34)26(27,28)29/h4-7,10,13,15-17,21H,2-3,8-9,11-12,14H2,1H3
InChIKeyUOSIPNNWICWGIU-UHFFFAOYSA-N
MW500.52 g/mol
LogP4.30
Rot. Bonds8

About 4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1-[4-(3,3,3-trifluoro-2-oxopropyl)phenyl]pyridin-2-one

4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1-[4-(3,3,3-trifluoro-2-oxopropyl)phenyl]pyridin-2-one (PubChem CID 58458104) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1-[4-(3,3,3-trifluoro-2-oxopropyl)phenyl]pyridin-2-one.

Molecular Properties

Compound Name4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1-[4-(3,3,3-trifluoro-2-oxopropyl)phenyl]pyridin-2-one
PubChem CID58458104
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1-[4-(3,3,3-trifluoro-2-oxopropyl)phenyl]pyridin-2-one
SMILESCCCc1cnc(N2CCC(Oc3ccn(-c4ccc(CC(=O)C(F)(F)F)cc4)c(=O)c3)CC2)nc1
InChIInChI=1S/C26H27F3N4O3/c1-2-3-19-16-30-25(31-17-19)32-11-8-21(9-12-32)36-22-10-13-33(24(35)15-22)20-6-4-18(5-7-20)14-23(34)26(27,28)29/h4-7,10,13,15-17,21H,2-3,8-9,11-12,14H2,1H3
InChIKeyUOSIPNNWICWGIU-UHFFFAOYSA-N
XLogP4.30
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1-[4-(3,3,3-trifluoro-2-oxopropyl)phenyl]pyridin-2-one?
The IUPAC name of 4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1-[4-(3,3,3-trifluoro-2-oxopropyl)phenyl]pyridin-2-one (CID 58458104) is 4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1-[4-(3,3,3-trifluoro-2-oxopropyl)phenyl]pyridin-2-one.
What is the SMILES notation for 4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1-[4-(3,3,3-trifluoro-2-oxopropyl)phenyl]pyridin-2-one?
The canonical SMILES for 4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1-[4-(3,3,3-trifluoro-2-oxopropyl)phenyl]pyridin-2-one is CCCc1cnc(N2CCC(Oc3ccn(-c4ccc(CC(=O)C(F)(F)F)cc4)c(=O)c3)CC2)nc1.
What is the InChIKey of 4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1-[4-(3,3,3-trifluoro-2-oxopropyl)phenyl]pyridin-2-one?
The InChIKey is UOSIPNNWICWGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-2-3-19-16-30-25(31-17-19)32-11-8-21(9-12-32)36-22-10-13-33(24(35)15-22)20-6-4-18(5-7-20)14-23(34)26(27,28)29/h4-7,10,13,15-17,21H,2-3,8-9,11-12,14H2,1H3.
What are the key properties of 4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1-[4-(3,3,3-trifluoro-2-oxopropyl)phenyl]pyridin-2-one?
4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1-[4-(3,3,3-trifluoro-2-oxopropyl)phenyl]pyridin-2-one has a molecular weight of 500.52 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1-[4-(3,3,3-trifluoro-2-oxopropyl)phenyl]pyridin-2-one is sourced from PubChem (CID 58458104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).