1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pyrrolidin-2-one

C25H26F3N5O2S — CID 58456178

IUPAC1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pyrrolidin-2-one
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(N4CCCC4=O)CC3)s2)c1
InChIInChI=1S/C25H26F3N5O2S/c1-15-11-16(13-17(12-15)31-23-29-9-6-20(32-23)25(26,27)28)19-14-30-22(36-19)24(35)7-4-18(5-8-24)33-10-2-3-21(33)34/h6,9,11-14,18,35H,2-5,7-8,10H2,1H3,(H,29,31,32)
InChIKeyWYAJKHYUOOUXPQ-UHFFFAOYSA-N
MW517.58 g/mol
LogP5.42
Rot. Bonds5

About 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pyrrolidin-2-one

1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pyrrolidin-2-one (PubChem CID 58456178) has the molecular formula C25H26F3N5O2S and a molecular weight of 517.58 g/mol. Its IUPAC name is 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pyrrolidin-2-one
PubChem CID58456178
Molecular FormulaC25H26F3N5O2S
Molecular Weight517.58 g/mol
Exact Mass517.18
IUPAC Name1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pyrrolidin-2-one
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(N4CCCC4=O)CC3)s2)c1
InChIInChI=1S/C25H26F3N5O2S/c1-15-11-16(13-17(12-15)31-23-29-9-6-20(32-23)25(26,27)28)19-14-30-22(36-19)24(35)7-4-18(5-8-24)33-10-2-3-21(33)34/h6,9,11-14,18,35H,2-5,7-8,10H2,1H3,(H,29,31,32)
InChIKeyWYAJKHYUOOUXPQ-UHFFFAOYSA-N
XLogP5.42
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pyrrolidin-2-one (CID 58456178) is 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pyrrolidin-2-one is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C3(O)CCC(N4CCCC4=O)CC3)s2)c1.
What is the InChIKey of 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pyrrolidin-2-one?
The InChIKey is WYAJKHYUOOUXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2S/c1-15-11-16(13-17(12-15)31-23-29-9-6-20(32-23)25(26,27)28)19-14-30-22(36-19)24(35)7-4-18(5-8-24)33-10-2-3-21(33)34/h6,9,11-14,18,35H,2-5,7-8,10H2,1H3,(H,29,31,32).
What are the key properties of 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pyrrolidin-2-one?
1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pyrrolidin-2-one has a molecular weight of 517.58 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 58456178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).