3-methyl-4-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzaldehyde

C22H22F3N5O3S2 — CID 169183691

About 3-methyl-4-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzaldehyde

3-methyl-4-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzaldehyde (PubChem CID 169183691) has the molecular formula C22H22F3N5O3S2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 3-methyl-4-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzaldehyde.

Molecular Properties

• Compound Name: 3-methyl-4-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzaldehyde
• PubChem CID: 169183691
• Molecular Formula: C22H22F3N5O3S2
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.11
• IUPAC Name: 3-methyl-4-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzaldehyde
• SMILES: Cc1cc(C=O)ccc1-c1ncc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2C(F)(F)F)s1
• InChI: InChI=1S/C22H22F3N5O3S2/c1-13-9-14(12-31)3-4-16(13)20-26-11-18(34-20)19-17(22(23,24)25)10-27-21(29-19)28-15-5-7-30(8-6-15)35(2,32)33/h3-4,9-12,15H,5-8H2,1-2H3,(H,27,28,29)
• InChIKey: UHXQLQQAZNBJAL-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-methyl-4-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzaldehyde (CID 169183691) is 3-methyl-4-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzaldehyde.

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

The canonical SMILES for 3-methyl-4-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzaldehyde is Cc1cc(C=O)ccc1-c1ncc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2C(F)(F)F)s1.

What is the InChIKey of 3-methyl-4-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzaldehyde?

The InChIKey is UHXQLQQAZNBJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3S2/c1-13-9-14(12-31)3-4-16(13)20-26-11-18(34-20)19-17(22(23,24)25)10-27-21(29-19)28-15-5-7-30(8-6-15)35(2,32)33/h3-4,9-12,15H,5-8H2,1-2H3,(H,27,28,29).

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

3-methyl-4-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzaldehyde has a molecular weight of 525.58 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzaldehyde is sourced from PubChem (CID 169183691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).