4-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexan-1-one

C20H23F4N5O3S2 — CID 167193514

About 4-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexan-1-one

4-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexan-1-one (PubChem CID 167193514) has the molecular formula C20H23F4N5O3S2 and a molecular weight of 521.56 g/mol. Its IUPAC name is 4-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexan-1-one.

Molecular Properties

• Compound Name: 4-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexan-1-one
• PubChem CID: 167193514
• Molecular Formula: C20H23F4N5O3S2
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.12
• IUPAC Name: 4-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexan-1-one
• SMILES: CS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3sc(C4CCC(=O)CC4)nc3C(F)(F)F)n2)CC1
• InChI: InChI=1S/C20H23F4N5O3S2/c1-34(31,32)29-8-6-12(7-9-29)26-19-25-10-14(21)15(27-19)16-17(20(22,23)24)28-18(33-16)11-2-4-13(30)5-3-11/h10-12H,2-9H2,1H3,(H,25,26,27)
• InChIKey: NOWOEEGFHZPVFI-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexan-1-one (CID 167193514) is 4-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexan-1-one.

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

The canonical SMILES for 4-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexan-1-one is CS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3sc(C4CCC(=O)CC4)nc3C(F)(F)F)n2)CC1.

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

The InChIKey is NOWOEEGFHZPVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N5O3S2/c1-34(31,32)29-8-6-12(7-9-29)26-19-25-10-14(21)15(27-19)16-17(20(22,23)24)28-18(33-16)11-2-4-13(30)5-3-11/h10-12H,2-9H2,1H3,(H,25,26,27).

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

4-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexan-1-one has a molecular weight of 521.56 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexan-1-one is sourced from PubChem (CID 167193514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).