[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone

C23H22F5N5OS — CID 130341606

About [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone

[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone (PubChem CID 130341606) has the molecular formula C23H22F5N5OS and a molecular weight of 511.52 g/mol. Its IUPAC name is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

• Compound Name: [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
• PubChem CID: 130341606
• Molecular Formula: C23H22F5N5OS
• Molecular Weight: 511.52 g/mol
• Exact Mass: 511.15
• IUPAC Name: [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
• SMILES: Cc1nc(-c2ccccc2)c(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2cnc(C(F)(F)F)cn2)s1
• InChI: InChI=1S/C23H22F5N5OS/c1-13-8-22(24,25)12-33(16(13)9-30-18-11-29-17(10-31-18)23(26,27)28)21(34)20-19(32-14(2)35-20)15-6-4-3-5-7-15/h3-7,10-11,13,16H,8-9,12H2,1-2H3,(H,30,31)/t13-,16-/m1/s1
• InChIKey: PFFUIPFCOIAUOR-CZUORRHYSA-N
• XLogP: 5.53
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.52
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?

The IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone (CID 130341606) is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone.

What is the SMILES notation for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?

The canonical SMILES for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone is Cc1nc(-c2ccccc2)c(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2cnc(C(F)(F)F)cn2)s1.

What is the InChIKey of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?

The InChIKey is PFFUIPFCOIAUOR-CZUORRHYSA-N. The full InChI is InChI=1S/C23H22F5N5OS/c1-13-8-22(24,25)12-33(16(13)9-30-18-11-29-17(10-31-18)23(26,27)28)21(34)20-19(32-14(2)35-20)15-6-4-3-5-7-15/h3-7,10-11,13,16H,8-9,12H2,1-2H3,(H,30,31)/t13-,16-/m1/s1.

What are the key properties of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone?

[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone has a molecular weight of 511.52 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 130341606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).