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

C24H25F3N4O3S — CID 67432066

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

cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 67432066) has the molecular formula C24H25F3N4O3S and a molecular weight of 506.55 g/mol. Its IUPAC name is cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 67432066
• Molecular Formula: C24H25F3N4O3S
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.16
• IUPAC Name: cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)cc1Nc1nccc(C(F)(F)F)n1
• InChI: InChI=1S/C24H25F3N4O3S/c1-13-4-5-14(10-16(13)30-21-28-9-7-18(31-21)24(25,26)27)17-11-29-20(35-17)23(34)8-6-15(19(32)33)22(2,3)12-23/h4-5,7,9-11,15,34H,6,8,12H2,1-3H3,(H,32,33)(H,28,30,31)/t15-,23-/m1/s1
• InChIKey: FEWLHCUSLJFUHT-IQMFZBJNSA-N
• XLogP: 5.77
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 67432066) is cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)cc1Nc1nccc(C(F)(F)F)n1.

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

The InChIKey is FEWLHCUSLJFUHT-IQMFZBJNSA-N. The full InChI is InChI=1S/C24H25F3N4O3S/c1-13-4-5-14(10-16(13)30-21-28-9-7-18(31-21)24(25,26)27)17-11-29-20(35-17)23(34)8-6-15(19(32)33)22(2,3)12-23/h4-5,7,9-11,15,34H,6,8,12H2,1-3H3,(H,32,33)(H,28,30,31)/t15-,23-/m1/s1.

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

cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 506.55 g/mol, XLogP of 5.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67432066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).