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

C28H30ClF3N6O5S — CID 150414173

About 4-[4-[3-[2-chloro-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 150414173) has the molecular formula C28H30ClF3N6O5S and a molecular weight of 655.10 g/mol. Its IUPAC name is 4-[4-[3-[2-chloro-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• PubChem CID: 150414173
• Molecular Formula: C28H30ClF3N6O5S
• Molecular Weight: 655.10 g/mol
• Exact Mass: 654.16
• IUPAC Name: 4-[4-[3-[2-chloro-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• SMILES: CC(C)(O)CCn1ncc(-c2onc(-c3cccc(OCCN4CCS(=O)(=O)CC4)c3Cl)c2-c2ncccn2)c1C(F)(F)F
• InChI: InChI=1S/C28H30ClF3N6O5S/c1-27(2,39)7-10-38-25(28(30,31)32)19(17-35-38)24-21(26-33-8-4-9-34-26)23(36-43-24)18-5-3-6-20(22(18)29)42-14-11-37-12-15-44(40,41)16-13-37/h3-6,8-9,17,39H,7,10-16H2,1-2H3
• InChIKey: HGKNBFATACXQAX-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 136.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.10
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-chloro-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 150414173) is 4-[4-[3-[2-chloro-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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-(1,1-dioxo-1,4-thiazinan-4-yl)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-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is CC(C)(O)CCn1ncc(-c2onc(-c3cccc(OCCN4CCS(=O)(=O)CC4)c3Cl)c2-c2ncccn2)c1C(F)(F)F.

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

The InChIKey is HGKNBFATACXQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N6O5S/c1-27(2,39)7-10-38-25(28(30,31)32)19(17-35-38)24-21(26-33-8-4-9-34-26)23(36-43-24)18-5-3-6-20(22(18)29)42-14-11-37-12-15-44(40,41)16-13-37/h3-6,8-9,17,39H,7,10-16H2,1-2H3.

What are the key properties of 4-[4-[3-[2-chloro-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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-(1,1-dioxo-1,4-thiazinan-4-yl)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 655.10 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2-chloro-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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 150414173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).