tert-butyl 4-[2-fluoro-5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]piperidine-1-carboxylate

C27H29F4N5O4S — CID 158057664

About tert-butyl 4-[2-fluoro-5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[2-fluoro-5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]piperidine-1-carboxylate (PubChem CID 158057664) has the molecular formula C27H29F4N5O4S and a molecular weight of 595.62 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-fluoro-5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]piperidine-1-carboxylate
• PubChem CID: 158057664
• Molecular Formula: C27H29F4N5O4S
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.19
• IUPAC Name: tert-butyl 4-[2-fluoro-5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]piperidine-1-carboxylate
• SMILES: Cc1nsc(Cc2cncc(C(F)(F)F)n2)c1C(=O)Nc1ccc(F)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1
• InChI: InChI=1S/C27H29F4N5O4S/c1-15-23(21(41-35-15)12-17-13-32-14-22(33-17)27(29,30)31)24(37)34-16-5-6-19(28)20(11-16)39-18-7-9-36(10-8-18)25(38)40-26(2,3)4/h5-6,11,13-14,18H,7-10,12H2,1-4H3,(H,34,37)
• InChIKey: FKGJPDILWIEIDI-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-fluoro-5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]piperidine-1-carboxylate (CID 158057664) is tert-butyl 4-[2-fluoro-5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-fluoro-5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-fluoro-5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]piperidine-1-carboxylate is Cc1nsc(Cc2cncc(C(F)(F)F)n2)c1C(=O)Nc1ccc(F)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1.

What is the InChIKey of tert-butyl 4-[2-fluoro-5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]piperidine-1-carboxylate?

The InChIKey is FKGJPDILWIEIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O4S/c1-15-23(21(41-35-15)12-17-13-32-14-22(33-17)27(29,30)31)24(37)34-16-5-6-19(28)20(11-16)39-18-7-9-36(10-8-18)25(38)40-26(2,3)4/h5-6,11,13-14,18H,7-10,12H2,1-4H3,(H,34,37).

What are the key properties of tert-butyl 4-[2-fluoro-5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]piperidine-1-carboxylate?

tert-butyl 4-[2-fluoro-5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]piperidine-1-carboxylate has a molecular weight of 595.62 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-fluoro-5-[[3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carbonyl]amino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 158057664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).