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

C22H21F3N4O4S — CID 86302679

IUPAC4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C22H21F3N4O4S/c1-33-15-9-13(8-14(10-15)28-20-26-7-4-17(29-20)22(23,24)25)16-11-27-19(34-16)21(32)5-2-12(3-6-21)18(30)31/h4,7-12,32H,2-3,5-6H2,1H3,(H,30,31)(H,26,28,29)
InChIKeyOGKWSYSBLIHFLX-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.83
Rot. Bonds6

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

4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 86302679) has the molecular formula C22H21F3N4O4S and a molecular weight of 494.50 g/mol. Its IUPAC name is 4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID86302679
Molecular FormulaC22H21F3N4O4S
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC Name4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(C(=O)O)CC3)s2)c1
InChIInChI=1S/C22H21F3N4O4S/c1-33-15-9-13(8-14(10-15)28-20-26-7-4-17(29-20)22(23,24)25)16-11-27-19(34-16)21(32)5-2-12(3-6-21)18(30)31/h4,7-12,32H,2-3,5-6H2,1H3,(H,30,31)(H,26,28,29)
InChIKeyOGKWSYSBLIHFLX-UHFFFAOYSA-N
XLogP4.83
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 86302679) is 4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is COc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(C(=O)O)CC3)s2)c1.
What is the InChIKey of 4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is OGKWSYSBLIHFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4S/c1-33-15-9-13(8-14(10-15)28-20-26-7-4-17(29-20)22(23,24)25)16-11-27-19(34-16)21(32)5-2-12(3-6-21)18(30)31/h4,7-12,32H,2-3,5-6H2,1H3,(H,30,31)(H,26,28,29).
What are the key properties of 4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 494.50 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86302679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).