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

C28H27F3N4O3S2 — CID 118898477

About cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-(3-methylthiophen-2-yl)-5-[[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-[3-(3-methylthiophen-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 118898477) has the molecular formula C28H27F3N4O3S2 and a molecular weight of 588.68 g/mol. Its IUPAC name is cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-(3-methylthiophen-2-yl)-5-[[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-[3-(3-methylthiophen-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 118898477
• Molecular Formula: C28H27F3N4O3S2
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.15
• IUPAC Name: cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-(3-methylthiophen-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccsc1-c1cc(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/C28H27F3N4O3S2/c1-15-6-9-39-22(15)17-10-16(11-18(12-17)34-25-32-8-5-21(35-25)28(29,30)31)20-13-33-24(40-20)27(38)7-4-19(23(36)37)26(2,3)14-27/h5-6,8-13,19,38H,4,7,14H2,1-3H3,(H,36,37)(H,32,34,35)/t19-,27-/m1/s1
• InChIKey: FXSAASKVZOKDAM-XHCCPWGMSA-N
• XLogP: 7.50
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-(3-methylthiophen-2-yl)-5-[[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-[3-(3-methylthiophen-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 118898477) is cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-(3-methylthiophen-2-yl)-5-[[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-[3-(3-methylthiophen-2-yl)-5-[[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-[3-(3-methylthiophen-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccsc1-c1cc(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-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-(3-methylthiophen-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is FXSAASKVZOKDAM-XHCCPWGMSA-N. The full InChI is InChI=1S/C28H27F3N4O3S2/c1-15-6-9-39-22(15)17-10-16(11-18(12-17)34-25-32-8-5-21(35-25)28(29,30)31)20-13-33-24(40-20)27(38)7-4-19(23(36)37)26(2,3)14-27/h5-6,8-13,19,38H,4,7,14H2,1-3H3,(H,36,37)(H,32,34,35)/t19-,27-/m1/s1.

What are the key properties of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-(3-methylthiophen-2-yl)-5-[[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-[3-(3-methylthiophen-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 588.68 g/mol, XLogP of 7.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-(3-methylthiophen-2-yl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118898477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).