1-butyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol

C24H28F3N5OS — CID 162565853

About 1-butyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol

1-butyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol (PubChem CID 162565853) has the molecular formula C24H28F3N5OS and a molecular weight of 491.58 g/mol. Its IUPAC name is 1-butyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-butyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
• PubChem CID: 162565853
• Molecular Formula: C24H28F3N5OS
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.20
• IUPAC Name: 1-butyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
• SMILES: CCCCN1CCC(O)(c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CC1
• InChI: InChI=1S/C24H28F3N5OS/c1-3-4-9-32-10-6-23(33,7-11-32)21-29-15-19(34-21)17-12-16(2)13-18(14-17)30-22-28-8-5-20(31-22)24(25,26)27/h5,8,12-15,33H,3-4,6-7,9-11H2,1-2H3,(H,28,30,31)
• InChIKey: CHXKWIBEMLLOIG-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 74.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-butyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol (CID 162565853) is 1-butyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol.

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

The canonical SMILES for 1-butyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol is CCCCN1CCC(O)(c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CC1.

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

The InChIKey is CHXKWIBEMLLOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5OS/c1-3-4-9-32-10-6-23(33,7-11-32)21-29-15-19(34-21)17-12-16(2)13-18(14-17)30-22-28-8-5-20(31-22)24(25,26)27/h5,8,12-15,33H,3-4,6-7,9-11H2,1-2H3,(H,28,30,31).

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

1-butyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol has a molecular weight of 491.58 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol is sourced from PubChem (CID 162565853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).