1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one

C23H23F3N4O3 — CID 71728075

IUPAC1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)17-3-1-2-16(12-17)20(14-31)30-9-5-15(13-21(30)32)19-4-8-27-22(29-19)28-18-6-10-33-11-7-18/h1-5,8-9,12-13,18,20,31H,6-7,10-11,14H2,(H,27,28,29)
InChIKeyBRSBEEDGRKMCQT-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.50
Rot. Bonds6

About 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one

1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 71728075) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
PubChem CID71728075
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)17-3-1-2-16(12-17)20(14-31)30-9-5-15(13-21(30)32)19-4-8-27-22(29-19)28-18-6-10-33-11-7-18/h1-5,8-9,12-13,18,20,31H,6-7,10-11,14H2,(H,27,28,29)
InChIKeyBRSBEEDGRKMCQT-UHFFFAOYSA-N
XLogP3.50
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (CID 71728075) is 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is BRSBEEDGRKMCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c24-23(25,26)17-3-1-2-16(12-17)20(14-31)30-9-5-15(13-21(30)32)19-4-8-27-22(29-19)28-18-6-10-33-11-7-18/h1-5,8-9,12-13,18,20,31H,6-7,10-11,14H2,(H,27,28,29).
What are the key properties of 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 460.46 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 71728075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).