4-[(1S)-1-[5-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

C23H22F4N4O3S — CID 71023426

About 4-[(1S)-1-[5-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

4-[(1S)-1-[5-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (PubChem CID 71023426) has the molecular formula C23H22F4N4O3S and a molecular weight of 510.51 g/mol. Its IUPAC name is 4-[(1S)-1-[5-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[5-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 71023426
• Molecular Formula: C23H22F4N4O3S
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.13
• IUPAC Name: 4-[(1S)-1-[5-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
• SMILES: C[C@@](O)(c1ncc(-c2cc(F)cc(Nc3nccc(C(F)(F)F)n3)c2)s1)C1CCC(C(=O)O)CC1
• InChI: InChI=1S/C23H22F4N4O3S/c1-22(34,14-4-2-12(3-5-14)19(32)33)20-29-11-17(35-20)13-8-15(24)10-16(9-13)30-21-28-7-6-18(31-21)23(25,26)27/h6-12,14,34H,2-5H2,1H3,(H,32,33)(H,28,30,31)/t12?,14?,22-/m0/s1
• InChIKey: XFSBUXXXANIIGC-GNQGRTPMSA-N
• XLogP: 5.60
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• 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 4-[(1S)-1-[5-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[(1S)-1-[5-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (CID 71023426) is 4-[(1S)-1-[5-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[(1S)-1-[5-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[(1S)-1-[5-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is C[C@@](O)(c1ncc(-c2cc(F)cc(Nc3nccc(C(F)(F)F)n3)c2)s1)C1CCC(C(=O)O)CC1.

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

The InChIKey is XFSBUXXXANIIGC-GNQGRTPMSA-N. The full InChI is InChI=1S/C23H22F4N4O3S/c1-22(34,14-4-2-12(3-5-14)19(32)33)20-29-11-17(35-20)13-8-15(24)10-16(9-13)30-21-28-7-6-18(31-21)23(25,26)27/h6-12,14,34H,2-5H2,1H3,(H,32,33)(H,28,30,31)/t12?,14?,22-/m0/s1.

What are the key properties of 4-[(1S)-1-[5-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?

4-[(1S)-1-[5-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid has a molecular weight of 510.51 g/mol, XLogP of 5.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[5-[3-fluoro-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71023426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).