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

C28H26F3N3O4S — CID 71696117

IUPAC2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NCc5cccc(OC(F)(F)F)c5)nc4s3)cc2)CC1
InChIInChI=1S/C28H26F3N3O4S/c29-28(30,31)38-22-3-1-2-18(12-22)14-32-26(37)23-15-34-16-24(39-27(34)33-23)21-10-8-20(9-11-21)19-6-4-17(5-7-19)13-25(35)36/h1-3,8-12,15-17,19H,4-7,13-14H2,(H,32,37)(H,35,36)
InChIKeySLDWUKBLLUQWLT-UHFFFAOYSA-N
MW557.59 g/mol
LogP6.64
Rot. Bonds8

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

2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71696117) has the molecular formula C28H26F3N3O4S and a molecular weight of 557.59 g/mol. Its IUPAC name is 2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71696117
Molecular FormulaC28H26F3N3O4S
Molecular Weight557.59 g/mol
Exact Mass557.16
IUPAC Name2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NCc5cccc(OC(F)(F)F)c5)nc4s3)cc2)CC1
InChIInChI=1S/C28H26F3N3O4S/c29-28(30,31)38-22-3-1-2-18(12-22)14-32-26(37)23-15-34-16-24(39-27(34)33-23)21-10-8-20(9-11-21)19-6-4-17(5-7-19)13-25(35)36/h1-3,8-12,15-17,19H,4-7,13-14H2,(H,32,37)(H,35,36)
InChIKeySLDWUKBLLUQWLT-UHFFFAOYSA-N
XLogP6.64
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (CID 71696117) is 2-[4-[4-[6-[[3-(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-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NCc5cccc(OC(F)(F)F)c5)nc4s3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is SLDWUKBLLUQWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O4S/c29-28(30,31)38-22-3-1-2-18(12-22)14-32-26(37)23-15-34-16-24(39-27(34)33-23)21-10-8-20(9-11-21)19-6-4-17(5-7-19)13-25(35)36/h1-3,8-12,15-17,19H,4-7,13-14H2,(H,32,37)(H,35,36).
What are the key properties of 2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 557.59 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71696117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).