[3-[4-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone

C28H27F3N4O4 — CID 155192248

About [3-[4-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone

[3-[4-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone (PubChem CID 155192248) has the molecular formula C28H27F3N4O4 and a molecular weight of 540.54 g/mol. Its IUPAC name is [3-[4-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[4-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
• PubChem CID: 155192248
• Molecular Formula: C28H27F3N4O4
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.20
• IUPAC Name: [3-[4-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
• SMILES: Cc1ccc2oc(N3CCN(C(=O)c4ccc(OCCC(F)(F)F)c(-c5ccc(CO)cc5)c4)CC3)nc2n1
• InChI: InChI=1S/C28H27F3N4O4/c1-18-2-8-24-25(32-18)33-27(39-24)35-13-11-34(12-14-35)26(37)21-7-9-23(38-15-10-28(29,30)31)22(16-21)20-5-3-19(17-36)4-6-20/h2-9,16,36H,10-15,17H2,1H3
• InChIKey: PLQDKQMYEQJTJT-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[4-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone?

The IUPAC name of [3-[4-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone (CID 155192248) is [3-[4-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [3-[4-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone?

The canonical SMILES for [3-[4-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone is Cc1ccc2oc(N3CCN(C(=O)c4ccc(OCCC(F)(F)F)c(-c5ccc(CO)cc5)c4)CC3)nc2n1.

What is the InChIKey of [3-[4-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone?

The InChIKey is PLQDKQMYEQJTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O4/c1-18-2-8-24-25(32-18)33-27(39-24)35-13-11-34(12-14-35)26(37)21-7-9-23(38-15-10-28(29,30)31)22(16-21)20-5-3-19(17-36)4-6-20/h2-9,16,36H,10-15,17H2,1H3.

What are the key properties of [3-[4-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone?

[3-[4-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone has a molecular weight of 540.54 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 155192248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).