[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C31H28F3N5O2 — CID 46076487

About [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 46076487) has the molecular formula C31H28F3N5O2 and a molecular weight of 559.59 g/mol. Its IUPAC name is [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 46076487
• Molecular Formula: C31H28F3N5O2
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.22
• IUPAC Name: [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
• SMILES: CC(C)Cc1nc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c2c(-c3ccc4ccccc4c3)noc2n1
• InChI: InChI=1S/C31H28F3N5O2/c1-19(2)17-25-35-28(26-27(37-41-29(26)36-25)23-8-7-20-5-3-4-6-22(20)18-23)38-13-15-39(16-14-38)30(40)21-9-11-24(12-10-21)31(32,33)34/h3-12,18-19H,13-17H2,1-2H3
• InChIKey: NNCAIFCJVSHNDA-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 75.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 46076487) is [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is CC(C)Cc1nc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c2c(-c3ccc4ccccc4c3)noc2n1.

What is the InChIKey of [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?

The InChIKey is NNCAIFCJVSHNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O2/c1-19(2)17-25-35-28(26-27(37-41-29(26)36-25)23-8-7-20-5-3-4-6-22(20)18-23)38-13-15-39(16-14-38)30(40)21-9-11-24(12-10-21)31(32,33)34/h3-12,18-19H,13-17H2,1-2H3.

What are the key properties of [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?

[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 559.59 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46076487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).