4-[(1R)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;4-[(1S)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid

C48H48F8N8O6S2 — CID 159242556

IUPAC4-[(1R)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;4-[(1S)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@](O)(CF)C3CCC(C(=O)O)CC3)s2)c1.Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@](O)(CF)C3CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/2C24H24F4N4O3S/c2*1-13-8-15(10-17(9-13)31-22-29-7-6-19(32-22)24(26,27)28)18-11-30-21(36-18)23(35,12-25)16-4-2-14(3-5-16)20(33)34/h2*6-11,14,16,35H,2-5,12H2,1H3,(H,33,34)(H,29,31,32)/t2*14?,16?,23-/m10/s1
InChIKeyKUGUCKSPIXNRIV-BTWJCJLMSA-N
MW1049.08 g/mol
LogP11.44
Rot. Bonds14

About 4-[(1R)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;4-[(1S)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid

4-[(1R)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;4-[(1S)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 159242556) has the molecular formula C48H48F8N8O6S2 and a molecular weight of 1049.08 g/mol. Its IUPAC name is 4-[(1R)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;4-[(1S)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1R)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;4-[(1S)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
PubChem CID159242556
Molecular FormulaC48H48F8N8O6S2
Molecular Weight1049.08 g/mol
Exact Mass1048.30
IUPAC Name4-[(1R)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;4-[(1S)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@](O)(CF)C3CCC(C(=O)O)CC3)s2)c1.Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@](O)(CF)C3CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/2C24H24F4N4O3S/c2*1-13-8-15(10-17(9-13)31-22-29-7-6-19(32-22)24(26,27)28)18-11-30-21(36-18)23(35,12-25)16-4-2-14(3-5-16)20(33)34/h2*6-11,14,16,35H,2-5,12H2,1H3,(H,33,34)(H,29,31,32)/t2*14?,16?,23-/m10/s1
InChIKeyKUGUCKSPIXNRIV-BTWJCJLMSA-N
XLogP11.44
TPSA216.46 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001049.08
LogP ≤ 511.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 4-[(1R)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;4-[(1S)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;4-[(1S)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1R)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;4-[(1S)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid (CID 159242556) is 4-[(1R)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;4-[(1S)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1R)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;4-[(1S)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1R)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;4-[(1S)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@](O)(CF)C3CCC(C(=O)O)CC3)s2)c1.Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@](O)(CF)C3CCC(C(=O)O)CC3)s2)c1.
What is the InChIKey of 4-[(1R)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;4-[(1S)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is KUGUCKSPIXNRIV-BTWJCJLMSA-N. The full InChI is InChI=1S/2C24H24F4N4O3S/c2*1-13-8-15(10-17(9-13)31-22-29-7-6-19(32-22)24(26,27)28)18-11-30-21(36-18)23(35,12-25)16-4-2-14(3-5-16)20(33)34/h2*6-11,14,16,35H,2-5,12H2,1H3,(H,33,34)(H,29,31,32)/t2*14?,16?,23-/m10/s1.
What are the key properties of 4-[(1R)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;4-[(1S)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid?
4-[(1R)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;4-[(1S)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 1049.08 g/mol, XLogP of 11.44, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;4-[(1S)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159242556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).