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

C28H25F4N3O4S — CID 71696118

IUPAC2-[4-[4-[6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NCc5cc(OC(F)(F)F)ccc5F)nc4s3)cc2)CC1
InChIInChI=1S/C28H25F4N3O4S/c29-22-10-9-21(39-28(30,31)32)12-20(22)13-33-26(38)23-14-35-15-24(40-27(35)34-23)19-7-5-18(6-8-19)17-3-1-16(2-4-17)11-25(36)37/h5-10,12,14-17H,1-4,11,13H2,(H,33,38)(H,36,37)
InChIKeyNHYWUYNUQZGEER-UHFFFAOYSA-N
MW575.58 g/mol
LogP6.78
Rot. Bonds8

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

2-[4-[4-[6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71696118) has the molecular formula C28H25F4N3O4S and a molecular weight of 575.58 g/mol. Its IUPAC name is 2-[4-[4-[6-[[2-fluoro-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-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71696118
Molecular FormulaC28H25F4N3O4S
Molecular Weight575.58 g/mol
Exact Mass575.15
IUPAC Name2-[4-[4-[6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3cn4cc(C(=O)NCc5cc(OC(F)(F)F)ccc5F)nc4s3)cc2)CC1
InChIInChI=1S/C28H25F4N3O4S/c29-22-10-9-21(39-28(30,31)32)12-20(22)13-33-26(38)23-14-35-15-24(40-27(35)34-23)19-7-5-18(6-8-19)17-3-1-16(2-4-17)11-25(36)37/h5-10,12,14-17H,1-4,11,13H2,(H,33,38)(H,36,37)
InChIKeyNHYWUYNUQZGEER-UHFFFAOYSA-N
XLogP6.78
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 56.78
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-[[2-fluoro-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-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (CID 71696118) is 2-[4-[4-[6-[[2-fluoro-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-fluoro-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-fluoro-5-(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)NCc5cc(OC(F)(F)F)ccc5F)nc4s3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is NHYWUYNUQZGEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N3O4S/c29-22-10-9-21(39-28(30,31)32)12-20(22)13-33-26(38)23-14-35-15-24(40-27(35)34-23)19-7-5-18(6-8-19)17-3-1-16(2-4-17)11-25(36)37/h5-10,12,14-17H,1-4,11,13H2,(H,33,38)(H,36,37).
What are the key properties of 2-[4-[4-[6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[6-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 575.58 g/mol, XLogP of 6.78, 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-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71696118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).