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

C30H33F3N6O3S — CID 118898503

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

cis-(1R,4S)-4-[5-[3-(1-tert-butylpyrazol-4-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 118898503) has the molecular formula C30H33F3N6O3S and a molecular weight of 614.69 g/mol. Its IUPAC name is cis-(1R,4S)-4-[5-[3-(1-tert-butylpyrazol-4-yl)-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-(1R,4S)-4-[5-[3-(1-tert-butylpyrazol-4-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 118898503
• Molecular Formula: C30H33F3N6O3S
• Molecular Weight: 614.69 g/mol
• Exact Mass: 614.23
• IUPAC Name: cis-(1R,4S)-4-[5-[3-(1-tert-butylpyrazol-4-yl)-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(-c4cnn(C(C)(C)C)c4)c3)s2)CC[C@H]1C(=O)O
• InChI: InChI=1S/C30H33F3N6O3S/c1-27(2,3)39-15-19(13-36-39)17-10-18(12-20(11-17)37-26-34-9-7-23(38-26)30(31,32)33)22-14-35-25(43-22)29(42)8-6-21(24(40)41)28(4,5)16-29/h7,9-15,21,42H,6,8,16H2,1-5H3,(H,40,41)(H,34,37,38)/t21-,29-/m0/s1
• InChIKey: UUZWBMNOQNBPBU-LGGPFLRQSA-N
• XLogP: 7.08
• TPSA: 126.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.69
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cis-(1R,4S)-4-[5-[3-(1-tert-butylpyrazol-4-yl)-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-(1R,4S)-4-[5-[3-(1-tert-butylpyrazol-4-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (CID 118898503) is cis-(1R,4S)-4-[5-[3-(1-tert-butylpyrazol-4-yl)-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-(1R,4S)-4-[5-[3-(1-tert-butylpyrazol-4-yl)-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-(1R,4S)-4-[5-[3-(1-tert-butylpyrazol-4-yl)-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(-c4cnn(C(C)(C)C)c4)c3)s2)CC[C@H]1C(=O)O.

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

The InChIKey is UUZWBMNOQNBPBU-LGGPFLRQSA-N. The full InChI is InChI=1S/C30H33F3N6O3S/c1-27(2,3)39-15-19(13-36-39)17-10-18(12-20(11-17)37-26-34-9-7-23(38-26)30(31,32)33)22-14-35-25(43-22)29(42)8-6-21(24(40)41)28(4,5)16-29/h7,9-15,21,42H,6,8,16H2,1-5H3,(H,40,41)(H,34,37,38)/t21-,29-/m0/s1.

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

cis-(1R,4S)-4-[5-[3-(1-tert-butylpyrazol-4-yl)-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 614.69 g/mol, XLogP of 7.08, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,4S)-4-[5-[3-(1-tert-butylpyrazol-4-yl)-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 118898503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).