N-[3-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

C23H23F5N6O2S — CID 118284782

About N-[3-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

N-[3-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (PubChem CID 118284782) has the molecular formula C23H23F5N6O2S and a molecular weight of 542.53 g/mol. Its IUPAC name is N-[3-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
• PubChem CID: 118284782
• Molecular Formula: C23H23F5N6O2S
• Molecular Weight: 542.53 g/mol
• Exact Mass: 542.15
• IUPAC Name: N-[3-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
• SMILES: Cc1nsc(Nc2cncc(C(F)(F)F)n2)c1C(=O)Nc1ccc(OC2CCN(CCF)CC2)c(F)c1
• InChI: InChI=1S/C23H23F5N6O2S/c1-13-20(22(37-33-13)32-19-12-29-11-18(31-19)23(26,27)28)21(35)30-14-2-3-17(16(25)10-14)36-15-4-7-34(8-5-15)9-6-24/h2-3,10-12,15H,4-9H2,1H3,(H,30,35)(H,31,32)
• InChIKey: CGCYSXNLLMBJRI-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (CID 118284782) is N-[3-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is Cc1nsc(Nc2cncc(C(F)(F)F)n2)c1C(=O)Nc1ccc(OC2CCN(CCF)CC2)c(F)c1.

What is the InChIKey of N-[3-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

The InChIKey is CGCYSXNLLMBJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5N6O2S/c1-13-20(22(37-33-13)32-19-12-29-11-18(31-19)23(26,27)28)21(35)30-14-2-3-17(16(25)10-14)36-15-4-7-34(8-5-15)9-6-24/h2-3,10-12,15H,4-9H2,1H3,(H,30,35)(H,31,32).

What are the key properties of N-[3-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

N-[3-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide has a molecular weight of 542.53 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 118284782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).