2,2,2-trifluoro-1-[3-isocyano-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]ethanol

C18H17F6N5O3S2 — CID 171468998

About 2,2,2-trifluoro-1-[3-isocyano-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]ethanol

2,2,2-trifluoro-1-[3-isocyano-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]ethanol (PubChem CID 171468998) has the molecular formula C18H17F6N5O3S2 and a molecular weight of 529.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-isocyano-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]ethanol.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[3-isocyano-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]ethanol
• PubChem CID: 171468998
• Molecular Formula: C18H17F6N5O3S2
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.07
• IUPAC Name: 2,2,2-trifluoro-1-[3-isocyano-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]ethanol
• SMILES: [C-]#[N+]c1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2C(F)(F)F)sc1C(O)C(F)(F)F
• InChI: InChI=1S/C18H17F6N5O3S2/c1-25-11-7-12(33-14(11)15(30)18(22,23)24)13-10(17(19,20)21)8-26-16(28-13)27-9-3-5-29(6-4-9)34(2,31)32/h7-9,15,30H,3-6H2,2H3,(H,26,27,28)
• InChIKey: KFXXDGRKKCNALI-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 99.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-isocyano-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]ethanol?

The IUPAC name of 2,2,2-trifluoro-1-[3-isocyano-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]ethanol (CID 171468998) is 2,2,2-trifluoro-1-[3-isocyano-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]ethanol.

What is the SMILES notation for 2,2,2-trifluoro-1-[3-isocyano-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]ethanol?

The canonical SMILES for 2,2,2-trifluoro-1-[3-isocyano-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]ethanol is [C-]#[N+]c1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2C(F)(F)F)sc1C(O)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-1-[3-isocyano-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]ethanol?

The InChIKey is KFXXDGRKKCNALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N5O3S2/c1-25-11-7-12(33-14(11)15(30)18(22,23)24)13-10(17(19,20)21)8-26-16(28-13)27-9-3-5-29(6-4-9)34(2,31)32/h7-9,15,30H,3-6H2,2H3,(H,26,27,28).

What are the key properties of 2,2,2-trifluoro-1-[3-isocyano-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]ethanol?

2,2,2-trifluoro-1-[3-isocyano-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]ethanol has a molecular weight of 529.49 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-[3-isocyano-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]ethanol is sourced from PubChem (CID 171468998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).