4-[[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]methyl]piperazin-2-one

C25H24F3N3O4 — CID 86272844

IUPAC4-[[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C1CN(Cc2cc(C(F)(F)F)ccc2Oc2ccc(-c3cccc([C@H](O)CO)n3)cc2)CCN1
InChIInChI=1S/C25H24F3N3O4/c26-25(27,28)18-6-9-23(17(12-18)13-31-11-10-29-24(34)14-31)35-19-7-4-16(5-8-19)20-2-1-3-21(30-20)22(33)15-32/h1-9,12,22,32-33H,10-11,13-15H2,(H,29,34)/t22-/m1/s1
InChIKeyWMXHMIGUIIMUCK-JOCHJYFZSA-N
MW487.48 g/mol
LogP3.52
Rot. Bonds7

About 4-[[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]methyl]piperazin-2-one

4-[[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 86272844) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is 4-[[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID86272844
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Name4-[[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESO=C1CN(Cc2cc(C(F)(F)F)ccc2Oc2ccc(-c3cccc([C@H](O)CO)n3)cc2)CCN1
InChIInChI=1S/C25H24F3N3O4/c26-25(27,28)18-6-9-23(17(12-18)13-31-11-10-29-24(34)14-31)35-19-7-4-16(5-8-19)20-2-1-3-21(30-20)22(33)15-32/h1-9,12,22,32-33H,10-11,13-15H2,(H,29,34)/t22-/m1/s1
InChIKeyWMXHMIGUIIMUCK-JOCHJYFZSA-N
XLogP3.52
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of 4-[[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 86272844) is 4-[[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]methyl]piperazin-2-one is O=C1CN(Cc2cc(C(F)(F)F)ccc2Oc2ccc(-c3cccc([C@H](O)CO)n3)cc2)CCN1.
What is the InChIKey of 4-[[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is WMXHMIGUIIMUCK-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c26-25(27,28)18-6-9-23(17(12-18)13-31-11-10-29-24(34)14-31)35-19-7-4-16(5-8-19)20-2-1-3-21(30-20)22(33)15-32/h1-9,12,22,32-33H,10-11,13-15H2,(H,29,34)/t22-/m1/s1.
What are the key properties of 4-[[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
4-[[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 487.48 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 86272844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).