2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid

C29H28F3N3O5S — CID 71696183

IUPAC2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESCOc1ccc(OC(F)(F)F)cc1CNC(=O)c1cn2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)sc2n1
InChIInChI=1S/C29H28F3N3O5S/c1-39-24-11-10-22(40-29(30,31)32)13-21(24)14-33-27(38)23-15-35-16-25(41-28(35)34-23)20-8-6-19(7-9-20)18-4-2-17(3-5-18)12-26(36)37/h6-11,13,15-18H,2-5,12,14H2,1H3,(H,33,38)(H,36,37)
InChIKeyUEZKINOWWBUZTJ-UHFFFAOYSA-N
MW587.62 g/mol
LogP6.65
Rot. Bonds9

About 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71696183) has the molecular formula C29H28F3N3O5S and a molecular weight of 587.62 g/mol. Its IUPAC name is 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71696183
Molecular FormulaC29H28F3N3O5S
Molecular Weight587.62 g/mol
Exact Mass587.17
IUPAC Name2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESCOc1ccc(OC(F)(F)F)cc1CNC(=O)c1cn2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)sc2n1
InChIInChI=1S/C29H28F3N3O5S/c1-39-24-11-10-22(40-29(30,31)32)13-21(24)14-33-27(38)23-15-35-16-25(41-28(35)34-23)20-8-6-19(7-9-20)18-4-2-17(3-5-18)12-26(36)37/h6-11,13,15-18H,2-5,12,14H2,1H3,(H,33,38)(H,36,37)
InChIKeyUEZKINOWWBUZTJ-UHFFFAOYSA-N
XLogP6.65
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.62
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (CID 71696183) is 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is COc1ccc(OC(F)(F)F)cc1CNC(=O)c1cn2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)sc2n1.
What is the InChIKey of 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is UEZKINOWWBUZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O5S/c1-39-24-11-10-22(40-29(30,31)32)13-21(24)14-33-27(38)23-15-35-16-25(41-28(35)34-23)20-8-6-19(7-9-20)18-4-2-17(3-5-18)12-26(36)37/h6-11,13,15-18H,2-5,12,14H2,1H3,(H,33,38)(H,36,37).
What are the key properties of 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 587.62 g/mol, XLogP of 6.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71696183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).