cis-(1S,4R)-4-hydroxy-4-[5-[3-(methoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid

C25H27F3N4O4S — CID 67248417

About cis-(1S,4R)-4-hydroxy-4-[5-[3-(methoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid

cis-(1S,4R)-4-hydroxy-4-[5-[3-(methoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 67248417) has the molecular formula C25H27F3N4O4S and a molecular weight of 536.58 g/mol. Its IUPAC name is cis-(1S,4R)-4-hydroxy-4-[5-[3-(methoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,4R)-4-hydroxy-4-[5-[3-(methoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 67248417
• Molecular Formula: C25H27F3N4O4S
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.17
• IUPAC Name: cis-(1S,4R)-4-hydroxy-4-[5-[3-(methoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
• SMILES: COCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)c1
• InChI: InChI=1S/C25H27F3N4O4S/c1-23(2)13-24(35,6-4-17(23)20(33)34)21-30-11-18(37-21)15-8-14(12-36-3)9-16(10-15)31-22-29-7-5-19(32-22)25(26,27)28/h5,7-11,17,35H,4,6,12-13H2,1-3H3,(H,33,34)(H,29,31,32)/t17-,24-/m1/s1
• InChIKey: PWZQISUWCPCRDE-MZNJEOGPSA-N
• XLogP: 5.61
• TPSA: 117.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-4-hydroxy-4-[5-[3-(methoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,4R)-4-hydroxy-4-[5-[3-(methoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid (CID 67248417) is cis-(1S,4R)-4-hydroxy-4-[5-[3-(methoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,4R)-4-hydroxy-4-[5-[3-(methoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,4R)-4-hydroxy-4-[5-[3-(methoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid is COCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)c1.

What is the InChIKey of cis-(1S,4R)-4-hydroxy-4-[5-[3-(methoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?

The InChIKey is PWZQISUWCPCRDE-MZNJEOGPSA-N. The full InChI is InChI=1S/C25H27F3N4O4S/c1-23(2)13-24(35,6-4-17(23)20(33)34)21-30-11-18(37-21)15-8-14(12-36-3)9-16(10-15)31-22-29-7-5-19(32-22)25(26,27)28/h5,7-11,17,35H,4,6,12-13H2,1-3H3,(H,33,34)(H,29,31,32)/t17-,24-/m1/s1.

What are the key properties of cis-(1S,4R)-4-hydroxy-4-[5-[3-(methoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?

cis-(1S,4R)-4-hydroxy-4-[5-[3-(methoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 536.58 g/mol, XLogP of 5.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,4R)-4-hydroxy-4-[5-[3-(methoxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67248417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).