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

C23H22F4N4O3S — CID 67430539

About cis-(1R,4S)-4-[5-[3-fluoro-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-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 67430539) has the molecular formula C23H22F4N4O3S and a molecular weight of 510.51 g/mol. Its IUPAC name is cis-(1R,4S)-4-[5-[3-fluoro-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-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 67430539
• Molecular Formula: C23H22F4N4O3S
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.13
• IUPAC Name: cis-(1R,4S)-4-[5-[3-fluoro-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(F)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CC[C@H]1C(=O)O
• InChI: InChI=1S/C23H22F4N4O3S/c1-21(2)11-22(34,5-3-15(21)18(32)33)19-29-10-16(35-19)12-7-13(24)9-14(8-12)30-20-28-6-4-17(31-20)23(25,26)27/h4,6-10,15,34H,3,5,11H2,1-2H3,(H,32,33)(H,28,30,31)/t15-,22-/m0/s1
• InChIKey: KEWPJSYLATXWBN-NYHFZMIOSA-N
• XLogP: 5.60
• 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	510.51
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1R,4S)-4-[5-[3-fluoro-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-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (CID 67430539) is cis-(1R,4S)-4-[5-[3-fluoro-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-fluoro-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-fluoro-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(F)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CC[C@H]1C(=O)O.

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

The InChIKey is KEWPJSYLATXWBN-NYHFZMIOSA-N. The full InChI is InChI=1S/C23H22F4N4O3S/c1-21(2)11-22(34,5-3-15(21)18(32)33)19-29-10-16(35-19)12-7-13(24)9-14(8-12)30-20-28-6-4-17(31-20)23(25,26)27/h4,6-10,15,34H,3,5,11H2,1-2H3,(H,32,33)(H,28,30,31)/t15-,22-/m0/s1.

What are the key properties of cis-(1R,4S)-4-[5-[3-fluoro-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-fluoro-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 510.51 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,4S)-4-[5-[3-fluoro-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 67430539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).