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

C24H26F3N5O3S — CID 67249042

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

methyl 3-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate (PubChem CID 67249042) has the molecular formula C24H26F3N5O3S and a molecular weight of 521.57 g/mol. Its IUPAC name is methyl 3-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate
• PubChem CID: 67249042
• Molecular Formula: C24H26F3N5O3S
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.17
• IUPAC Name: methyl 3-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate
• SMILES: COC(=O)CCN1CCC(O)(c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CC1
• InChI: InChI=1S/C24H26F3N5O3S/c1-15-11-16(13-17(12-15)30-22-28-7-3-19(31-22)24(25,26)27)18-14-29-21(36-18)23(34)5-9-32(10-6-23)8-4-20(33)35-2/h3,7,11-14,34H,4-6,8-10H2,1-2H3,(H,28,30,31)
• InChIKey: HPQTWFLBFWEAJL-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 100.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 3-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate (CID 67249042) is methyl 3-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate.

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

The canonical SMILES for methyl 3-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate is COC(=O)CCN1CCC(O)(c2ncc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CC1.

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

The InChIKey is HPQTWFLBFWEAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3S/c1-15-11-16(13-17(12-15)30-22-28-7-3-19(31-22)24(25,26)27)18-14-29-21(36-18)23(34)5-9-32(10-6-23)8-4-20(33)35-2/h3,7,11-14,34H,4-6,8-10H2,1-2H3,(H,28,30,31).

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

methyl 3-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate has a molecular weight of 521.57 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate is sourced from PubChem (CID 67249042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).