cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate

C24H25F3N4O3S — CID 67430714

About cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate

cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 67430714) has the molecular formula C24H25F3N4O3S and a molecular weight of 506.55 g/mol. Its IUPAC name is cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
• PubChem CID: 67430714
• Molecular Formula: C24H25F3N4O3S
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.16
• IUPAC Name: cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate
• SMILES: COC(=O)[C@@H]1CC[C@@](O)(c2ncc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)s2)CC1(C)C
• InChI: InChI=1S/C24H25F3N4O3S/c1-22(2)13-23(33,9-7-16(22)19(32)34-3)20-29-12-17(35-20)14-5-4-6-15(11-14)30-21-28-10-8-18(31-21)24(25,26)27/h4-6,8,10-12,16,33H,7,9,13H2,1-3H3,(H,28,30,31)/t16-,23-/m0/s1
• InChIKey: ZEMGNCCVZGYIHK-HJPURHCSSA-N
• XLogP: 5.55
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?

The IUPAC name of cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate (CID 67430714) is cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?

The canonical SMILES for cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate is COC(=O)[C@@H]1CC[C@@](O)(c2ncc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)s2)CC1(C)C.

What is the InChIKey of cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?

The InChIKey is ZEMGNCCVZGYIHK-HJPURHCSSA-N. The full InChI is InChI=1S/C24H25F3N4O3S/c1-22(2)13-23(33,9-7-16(22)19(32)34-3)20-29-12-17(35-20)14-5-4-6-15(11-14)30-21-28-10-8-18(31-21)24(25,26)27/h4-6,8,10-12,16,33H,7,9,13H2,1-3H3,(H,28,30,31)/t16-,23-/m0/s1.

What are the key properties of cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate?

cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 506.55 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-methyl (1R,4S)-4-hydroxy-2,2-dimethyl-4-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 67430714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).