1-methyl-1-(1-methylpiperidin-4-yl)-3-[5-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]-1,3-thiazol-2-yl]urea

C28H28F3N5O2S — CID 149273861

About 1-methyl-1-(1-methylpiperidin-4-yl)-3-[5-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]-1,3-thiazol-2-yl]urea

1-methyl-1-(1-methylpiperidin-4-yl)-3-[5-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]-1,3-thiazol-2-yl]urea (PubChem CID 149273861) has the molecular formula C28H28F3N5O2S and a molecular weight of 555.63 g/mol. Its IUPAC name is 1-methyl-1-(1-methylpiperidin-4-yl)-3-[5-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-methyl-1-(1-methylpiperidin-4-yl)-3-[5-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]-1,3-thiazol-2-yl]urea
• PubChem CID: 149273861
• Molecular Formula: C28H28F3N5O2S
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.19
• IUPAC Name: 1-methyl-1-(1-methylpiperidin-4-yl)-3-[5-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]-1,3-thiazol-2-yl]urea
• SMILES: Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc(NC(=O)N(C)C2CCN(C)CC2)s1
• InChI: InChI=1S/C28H28F3N5O2S/c1-18-4-5-20(25(37)16-22-15-21(8-11-32-22)28(29,30)31)14-19(18)6-7-24-17-33-26(39-24)34-27(38)36(3)23-9-12-35(2)13-10-23/h4-5,8,11,14-15,17,23H,9-10,12-13,16H2,1-3H3,(H,33,34,38)
• InChIKey: XRPMDHPYVRDKEX-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1-methylpiperidin-4-yl)-3-[5-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]-1,3-thiazol-2-yl]urea?

The IUPAC name of 1-methyl-1-(1-methylpiperidin-4-yl)-3-[5-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]-1,3-thiazol-2-yl]urea (CID 149273861) is 1-methyl-1-(1-methylpiperidin-4-yl)-3-[5-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]-1,3-thiazol-2-yl]urea.

What is the SMILES notation for 1-methyl-1-(1-methylpiperidin-4-yl)-3-[5-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]-1,3-thiazol-2-yl]urea?

The canonical SMILES for 1-methyl-1-(1-methylpiperidin-4-yl)-3-[5-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]-1,3-thiazol-2-yl]urea is Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc(NC(=O)N(C)C2CCN(C)CC2)s1.

What is the InChIKey of 1-methyl-1-(1-methylpiperidin-4-yl)-3-[5-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]-1,3-thiazol-2-yl]urea?

The InChIKey is XRPMDHPYVRDKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2S/c1-18-4-5-20(25(37)16-22-15-21(8-11-32-22)28(29,30)31)14-19(18)6-7-24-17-33-26(39-24)34-27(38)36(3)23-9-12-35(2)13-10-23/h4-5,8,11,14-15,17,23H,9-10,12-13,16H2,1-3H3,(H,33,34,38).

What are the key properties of 1-methyl-1-(1-methylpiperidin-4-yl)-3-[5-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]-1,3-thiazol-2-yl]urea?

1-methyl-1-(1-methylpiperidin-4-yl)-3-[5-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]-1,3-thiazol-2-yl]urea has a molecular weight of 555.63 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-1-(1-methylpiperidin-4-yl)-3-[5-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 149273861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).