4-[4-[3-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

C28H32ClF3N6O3 — CID 150987510

About 4-[4-[3-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

4-[4-[3-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 150987510) has the molecular formula C28H32ClF3N6O3 and a molecular weight of 593.05 g/mol. Its IUPAC name is 4-[4-[3-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[4-[3-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• PubChem CID: 150987510
• Molecular Formula: C28H32ClF3N6O3
• Molecular Weight: 593.05 g/mol
• Exact Mass: 592.22
• IUPAC Name: 4-[4-[3-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• SMILES: CCN(CC)CCOc1cccc(-c2noc(-c3cnn(CCC(C)(C)O)c3C(F)(F)F)c2-c2ncccn2)c1Cl
• InChI: InChI=1S/C28H32ClF3N6O3/c1-5-37(6-2)15-16-40-20-10-7-9-18(22(20)29)23-21(26-33-12-8-13-34-26)24(41-36-23)19-17-35-38(14-11-27(3,4)39)25(19)28(30,31)32/h7-10,12-13,17,39H,5-6,11,14-16H2,1-4H3
• InChIKey: LRJWUDHGBQWMIU-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 102.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.05
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The IUPAC name of 4-[4-[3-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 150987510) is 4-[4-[3-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

What is the SMILES notation for 4-[4-[3-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The canonical SMILES for 4-[4-[3-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is CCN(CC)CCOc1cccc(-c2noc(-c3cnn(CCC(C)(C)O)c3C(F)(F)F)c2-c2ncccn2)c1Cl.

What is the InChIKey of 4-[4-[3-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The InChIKey is LRJWUDHGBQWMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N6O3/c1-5-37(6-2)15-16-40-20-10-7-9-18(22(20)29)23-21(26-33-12-8-13-34-26)24(41-36-23)19-17-35-38(14-11-27(3,4)39)25(19)28(30,31)32/h7-10,12-13,17,39H,5-6,11,14-16H2,1-4H3.

What are the key properties of 4-[4-[3-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

4-[4-[3-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 593.05 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 150987510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).