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

C24H25F3N4O4S — CID 118898496

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

cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 118898496) has the molecular formula C24H25F3N4O4S and a molecular weight of 522.55 g/mol. Its IUPAC name is cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 118898496
• Molecular Formula: C24H25F3N4O4S
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.15
• IUPAC Name: cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
• SMILES: COc1cc(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/C24H25F3N4O4S/c1-22(2)12-23(34,6-4-16(22)19(32)33)20-29-11-17(36-20)13-8-14(10-15(9-13)35-3)30-21-28-7-5-18(31-21)24(25,26)27/h5,7-11,16,34H,4,6,12H2,1-3H3,(H,32,33)(H,28,30,31)/t16-,23-/m0/s1
• InChIKey: HFPWHZPGGBUNNT-HJPURHCSSA-N
• XLogP: 5.47
• TPSA: 117.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid (CID 118898496) is cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-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-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid is COc1cc(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-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid?

The InChIKey is HFPWHZPGGBUNNT-HJPURHCSSA-N. The full InChI is InChI=1S/C24H25F3N4O4S/c1-22(2)12-23(34,6-4-16(22)19(32)33)20-29-11-17(36-20)13-8-14(10-15(9-13)35-3)30-21-28-7-5-18(31-21)24(25,26)27/h5,7-11,16,34H,4,6,12H2,1-3H3,(H,32,33)(H,28,30,31)/t16-,23-/m0/s1.

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

cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 522.55 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,4S)-4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118898496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).