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

C₃₀H₂₈F₄N₄O₃S — CID 118898512

About Cis-(1S,4R)-4-[5-[3-(2-fluoro-5-methylphenyl)-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-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 118898512) has the molecular formula C₃₀H₂₈F₄N₄O₃S and a molecular weight of 600.64 g/mol. Its IUPAC name is cis-(1S,4R)-4-[5-[3-(2-fluoro-5-methylphenyl)-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-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 118898512
• Molecular Formula: C₃₀H₂₈F₄N₄O₃S
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.18
• IUPAC Name: cis-(1S,4R)-4-[5-[3-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• SMILES: Cc1ccc(F)c(-c2cc(Nc3nccc(C(F)(F)F)n3)cc(-c3cnc([C@@]4(O)CC[C@H](C(=O)O)C(C)(C)C4)s3)c2)c1
• InChI: InChI=1S/C30H28F4N4O3S/c1-16-4-5-22(31)20(10-16)17-11-18(13-19(12-17)37-27-35-9-7-24(38-27)30(32,33)34)23-14-36-26(42-23)29(41)8-6-21(25(39)40)28(2,3)15-29/h4-5,7,9-14,21,41H,6,8,15H2,1-3H3,(H,39,40)(H,35,37,38)/t21-,29-/m1/s1
• InChIKey: DKHMTQKHCULOEE-ONOMSOESSA-N
• XLogP: 7.58
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	7.58
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-(2-fluoro-5-methylphenyl)-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-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (CID 118898512) is cis-(1S,4R)-4-[5-[3-(2-fluoro-5-methylphenyl)-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-(2-fluoro-5-methylphenyl)-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-(2-fluoro-5-methylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is Cc1ccc(F)c(-c2cc(Nc3nccc(C(F)(F)F)n3)cc(-c3cnc([C@@]4(O)CC[C@H](C(=O)O)C(C)(C)C4)s3)c2)c1.

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

The InChIKey is DKHMTQKHCULOEE-ONOMSOESSA-N. The full InChI is InChI=1S/C30H28F4N4O3S/c1-16-4-5-22(31)20(10-16)17-11-18(13-19(12-17)37-27-35-9-7-24(38-27)30(32,33)34)23-14-36-26(42-23)29(41)8-6-21(25(39)40)28(2,3)15-29/h4-5,7,9-14,21,41H,6,8,15H2,1-3H3,(H,39,40)(H,35,37,38)/t21-,29-/m1/s1.

What are the key properties of Cis-(1S,4R)-4-[5-[3-(2-fluoro-5-methylphenyl)-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-(2-fluoro-5-methylphenyl)-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 600.64 g/mol, XLogP of 7.58, 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-(2-fluoro-5-methylphenyl)-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 118898512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118898512 — identifiers, structure, computed properties (public domain)

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