[(1R,4S)-4-carbamoyl-3,3-dimethyl-1-[5-[3-methyl-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] 2,2,2-trifluoroacetate

C28H32F3N5O4S — CID 67431121

About [(1R,4S)-4-carbamoyl-3,3-dimethyl-1-[5-[3-methyl-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] 2,2,2-trifluoroacetate

[(1R,4S)-4-carbamoyl-3,3-dimethyl-1-[5-[3-methyl-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 67431121) has the molecular formula C28H32F3N5O4S and a molecular weight of 591.66 g/mol. Its IUPAC name is [(1R,4S)-4-carbamoyl-3,3-dimethyl-1-[5-[3-methyl-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1R,4S)-4-carbamoyl-3,3-dimethyl-1-[5-[3-methyl-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] 2,2,2-trifluoroacetate
• PubChem CID: 67431121
• Molecular Formula: C28H32F3N5O4S
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.21
• IUPAC Name: [(1R,4S)-4-carbamoyl-3,3-dimethyl-1-[5-[3-methyl-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(Nc2nccc(OC(C)C)n2)cc(-c2cnc([C@@]3(OC(=O)C(F)(F)F)CC[C@H](C(N)=O)C(C)(C)C3)s2)c1
• InChI: InChI=1S/C28H32F3N5O4S/c1-15(2)39-21-7-9-33-25(36-21)35-18-11-16(3)10-17(12-18)20-13-34-23(41-20)27(40-24(38)28(29,30)31)8-6-19(22(32)37)26(4,5)14-27/h7,9-13,15,19H,6,8,14H2,1-5H3,(H2,32,37)(H,33,35,36)/t19-,27-/m1/s1
• InChIKey: CRMHCMHJYUVUJH-XHCCPWGMSA-N
• XLogP: 6.05
• TPSA: 129.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-carbamoyl-3,3-dimethyl-1-[5-[3-methyl-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1R,4S)-4-carbamoyl-3,3-dimethyl-1-[5-[3-methyl-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] 2,2,2-trifluoroacetate (CID 67431121) is [(1R,4S)-4-carbamoyl-3,3-dimethyl-1-[5-[3-methyl-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1R,4S)-4-carbamoyl-3,3-dimethyl-1-[5-[3-methyl-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1R,4S)-4-carbamoyl-3,3-dimethyl-1-[5-[3-methyl-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] 2,2,2-trifluoroacetate is Cc1cc(Nc2nccc(OC(C)C)n2)cc(-c2cnc([C@@]3(OC(=O)C(F)(F)F)CC[C@H](C(N)=O)C(C)(C)C3)s2)c1.

What is the InChIKey of [(1R,4S)-4-carbamoyl-3,3-dimethyl-1-[5-[3-methyl-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] 2,2,2-trifluoroacetate?

The InChIKey is CRMHCMHJYUVUJH-XHCCPWGMSA-N. The full InChI is InChI=1S/C28H32F3N5O4S/c1-15(2)39-21-7-9-33-25(36-21)35-18-11-16(3)10-17(12-18)20-13-34-23(41-20)27(40-24(38)28(29,30)31)8-6-19(22(32)37)26(4,5)14-27/h7,9-13,15,19H,6,8,14H2,1-5H3,(H2,32,37)(H,33,35,36)/t19-,27-/m1/s1.

What are the key properties of [(1R,4S)-4-carbamoyl-3,3-dimethyl-1-[5-[3-methyl-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] 2,2,2-trifluoroacetate?

[(1R,4S)-4-carbamoyl-3,3-dimethyl-1-[5-[3-methyl-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 591.66 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S)-4-carbamoyl-3,3-dimethyl-1-[5-[3-methyl-5-[(4-propan-2-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67431121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).