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

C29H32ClF3N6O5S — CID 151784077

About 4-[4-[3-[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]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-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 151784077) has the molecular formula C29H32ClF3N6O5S and a molecular weight of 669.13 g/mol. Its IUPAC name is 4-[4-[3-[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]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-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• PubChem CID: 151784077
• Molecular Formula: C29H32ClF3N6O5S
• Molecular Weight: 669.13 g/mol
• Exact Mass: 668.18
• IUPAC Name: 4-[4-[3-[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]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(OCCCN4CCS(=O)(=O)CC4)c3Cl)c2-c2ncccn2)c1C(F)(F)F
• InChI: InChI=1S/C29H32ClF3N6O5S/c1-28(2,40)8-12-39-26(29(31,32)33)20(18-36-39)25-22(27-34-9-4-10-35-27)24(37-44-25)19-6-3-7-21(23(19)30)43-15-5-11-38-13-16-45(41,42)17-14-38/h3-4,6-7,9-10,18,40H,5,8,11-17H2,1-2H3
• InChIKey: RVFNEXALPRQCHE-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 136.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.13
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]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-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 151784077) is 4-[4-[3-[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]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-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]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-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]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(OCCCN4CCS(=O)(=O)CC4)c3Cl)c2-c2ncccn2)c1C(F)(F)F.

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

The InChIKey is RVFNEXALPRQCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N6O5S/c1-28(2,40)8-12-39-26(29(31,32)33)20(18-36-39)25-22(27-34-9-4-10-35-27)24(37-44-25)19-6-3-7-21(23(19)30)43-15-5-11-38-13-16-45(41,42)17-14-38/h3-4,6-7,9-10,18,40H,5,8,11-17H2,1-2H3.

What are the key properties of 4-[4-[3-[2-chloro-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]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-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 669.13 g/mol, XLogP of 4.99, 11 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-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 151784077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).