1-[5-[3-chloro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C18H14ClF3N4OS — CID 58456347

About 1-[5-[3-chloro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[3-chloro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 58456347) has the molecular formula C18H14ClF3N4OS and a molecular weight of 426.85 g/mol. Its IUPAC name is 1-[5-[3-chloro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 1-[5-[3-chloro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• PubChem CID: 58456347
• Molecular Formula: C18H14ClF3N4OS
• Molecular Weight: 426.85 g/mol
• Exact Mass: 426.05
• IUPAC Name: 1-[5-[3-chloro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• SMILES: OC1(c2ncc(-c3cc(Cl)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CCC1
• InChI: InChI=1S/C18H14ClF3N4OS/c19-11-6-10(13-9-24-15(28-13)17(27)3-1-4-17)7-12(8-11)25-16-23-5-2-14(26-16)18(20,21)22/h2,5-9,27H,1,3-4H2,(H,23,25,26)
• InChIKey: GAWQSCMOWPKHSH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 70.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.85
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-chloro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The IUPAC name of 1-[5-[3-chloro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 58456347) is 1-[5-[3-chloro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

What is the SMILES notation for 1-[5-[3-chloro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The canonical SMILES for 1-[5-[3-chloro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol is OC1(c2ncc(-c3cc(Cl)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CCC1.

What is the InChIKey of 1-[5-[3-chloro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The InChIKey is GAWQSCMOWPKHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4OS/c19-11-6-10(13-9-24-15(28-13)17(27)3-1-4-17)7-12(8-11)25-16-23-5-2-14(26-16)18(20,21)22/h2,5-9,27H,1,3-4H2,(H,23,25,26).

What are the key properties of 1-[5-[3-chloro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

1-[5-[3-chloro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 426.85 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-chloro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 58456347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).