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

C26H27F3N4O3S — CID 53251188

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

cis-(1S,4R)-4-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 53251188) has the molecular formula C26H27F3N4O3S and a molecular weight of 532.59 g/mol. Its IUPAC name is cis-(1S,4R)-4-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,4R)-4-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 53251188
• Molecular Formula: C26H27F3N4O3S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.18
• IUPAC Name: cis-(1S,4R)-4-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• SMILES: CC1(C)C[C@@](O)(c2ncc(-c3cc(Nc4nccc(C(F)(F)F)n4)cc(C4CC4)c3)s2)CC[C@@H]1C(=O)O
• InChI: InChI=1S/C26H27F3N4O3S/c1-24(2)13-25(36,7-5-18(24)21(34)35)22-31-12-19(37-22)16-9-15(14-3-4-14)10-17(11-16)32-23-30-8-6-20(33-23)26(27,28)29/h6,8-12,14,18,36H,3-5,7,13H2,1-2H3,(H,34,35)(H,30,32,33)/t18-,25-/m1/s1
• InChIKey: CGSROYCWVFWBML-IQGLISFBSA-N
• XLogP: 6.34
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cis-(1S,4R)-4-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (CID 53251188) is cis-(1S,4R)-4-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid.

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

The canonical SMILES for cis-(1S,4R)-4-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is CC1(C)C[C@@](O)(c2ncc(-c3cc(Nc4nccc(C(F)(F)F)n4)cc(C4CC4)c3)s2)CC[C@@H]1C(=O)O.

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

The InChIKey is CGSROYCWVFWBML-IQGLISFBSA-N. The full InChI is InChI=1S/C26H27F3N4O3S/c1-24(2)13-25(36,7-5-18(24)21(34)35)22-31-12-19(37-22)16-9-15(14-3-4-14)10-17(11-16)32-23-30-8-6-20(33-23)26(27,28)29/h6,8-12,14,18,36H,3-5,7,13H2,1-2H3,(H,34,35)(H,30,32,33)/t18-,25-/m1/s1.

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

cis-(1S,4R)-4-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 532.59 g/mol, XLogP of 6.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,4R)-4-[5-[3-cyclopropyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 53251188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).