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

C29H27ClF3N5O3 — CID 138462975

About 4-[4-[3-[2-chloro-3-(cyclohexa-1,3-dien-1-ylmethoxy)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-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 138462975) has the molecular formula C29H27ClF3N5O3 and a molecular weight of 586.01 g/mol. Its IUPAC name is 4-[4-[3-[2-chloro-3-(cyclohexa-1,3-dien-1-ylmethoxy)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-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• PubChem CID: 138462975
• Molecular Formula: C29H27ClF3N5O3
• Molecular Weight: 586.01 g/mol
• Exact Mass: 585.18
• IUPAC Name: 4-[4-[3-[2-chloro-3-(cyclohexa-1,3-dien-1-ylmethoxy)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(OCC4=CC=CCC4)c3Cl)c2-c2ncccn2)c1C(F)(F)F
• InChI: InChI=1S/C29H27ClF3N5O3/c1-28(2,39)12-15-38-26(29(31,32)33)20(16-36-38)25-22(27-34-13-7-14-35-27)24(37-41-25)19-10-6-11-21(23(19)30)40-17-18-8-4-3-5-9-18/h3-4,6-8,10-11,13-14,16,39H,5,9,12,15,17H2,1-2H3
• InChIKey: PKHWNGYRPIUUDZ-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 99.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.01
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-chloro-3-(cyclohexa-1,3-dien-1-ylmethoxy)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-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 138462975) is 4-[4-[3-[2-chloro-3-(cyclohexa-1,3-dien-1-ylmethoxy)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-(cyclohexa-1,3-dien-1-ylmethoxy)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-(cyclohexa-1,3-dien-1-ylmethoxy)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(OCC4=CC=CCC4)c3Cl)c2-c2ncccn2)c1C(F)(F)F.

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

The InChIKey is PKHWNGYRPIUUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N5O3/c1-28(2,39)12-15-38-26(29(31,32)33)20(16-36-38)25-22(27-34-13-7-14-35-27)24(37-41-25)19-10-6-11-21(23(19)30)40-17-18-8-4-3-5-9-18/h3-4,6-8,10-11,13-14,16,39H,5,9,12,15,17H2,1-2H3.

What are the key properties of 4-[4-[3-[2-chloro-3-(cyclohexa-1,3-dien-1-ylmethoxy)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-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 586.01 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2-chloro-3-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 138462975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).