2-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide

C27H15F6N5O2S — CID 127048591

IUPAC2-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide
SMILESO=C(Cn1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1)Nc1nc(-c2ccc3oc4ccccc4c3c2)cs1
InChIInChI=1S/C27H15F6N5O2S/c28-26(29,30)16-7-15(8-17(10-16)27(31,32)33)20-11-38(37-36-20)12-24(39)35-25-34-21(13-41-25)14-5-6-23-19(9-14)18-3-1-2-4-22(18)40-23/h1-11,13H,12H2,(H,34,35,39)
InChIKeyWGEMROPCQLDMQN-UHFFFAOYSA-N
MW587.51 g/mol
LogP7.64
Rot. Bonds5

About 2-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide

2-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide (PubChem CID 127048591) has the molecular formula C27H15F6N5O2S and a molecular weight of 587.51 g/mol. Its IUPAC name is 2-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide
PubChem CID127048591
Molecular FormulaC27H15F6N5O2S
Molecular Weight587.51 g/mol
Exact Mass587.09
IUPAC Name2-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide
SMILESO=C(Cn1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1)Nc1nc(-c2ccc3oc4ccccc4c3c2)cs1
InChIInChI=1S/C27H15F6N5O2S/c28-26(29,30)16-7-15(8-17(10-16)27(31,32)33)20-11-38(37-36-20)12-24(39)35-25-34-21(13-41-25)14-5-6-23-19(9-14)18-3-1-2-4-22(18)40-23/h1-11,13H,12H2,(H,34,35,39)
InChIKeyWGEMROPCQLDMQN-UHFFFAOYSA-N
XLogP7.64
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.51
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-phenylphenyl)triazol-1-yl]acetamide
CID 127048255
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-methylphenyl)triazol-1-yl]acetamide
CID 127048589
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(3-methoxyphenyl)triazol-1-yl]acetamide
CID 127048590
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(2,4-difluorophenyl)triazol-1-yl]acetamide
CID 127048592
2-[4-(4-tert-butylphenyl)triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide
CID 127048611
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(4-pentylphenyl)triazol-1-yl]acetamide
CID 127048942
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(2-phenylethyl)triazol-1-yl]acetamide
CID 127048943
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-hexyltriazol-1-yl)acetamide
CID 127048944
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-pentyltriazol-1-yl)acetamide
CID 127048945
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-propyltriazol-1-yl)acetamide
CID 127048946
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-(4-phenyltriazol-1-yl)acetamide
CID 127051724
N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)-2-[4-(1-hydroxycyclopentyl)triazol-1-yl]acetamide
CID 127051737

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide (CID 127048591) is 2-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide is O=C(Cn1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1)Nc1nc(-c2ccc3oc4ccccc4c3c2)cs1.
What is the InChIKey of 2-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide?
The InChIKey is WGEMROPCQLDMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F6N5O2S/c28-26(29,30)16-7-15(8-17(10-16)27(31,32)33)20-11-38(37-36-20)12-24(39)35-25-34-21(13-41-25)14-5-6-23-19(9-14)18-3-1-2-4-22(18)40-23/h1-11,13H,12H2,(H,34,35,39).
What are the key properties of 2-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide?
2-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide has a molecular weight of 587.51 g/mol, XLogP of 7.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-N-(4-dibenzofuran-2-yl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 127048591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).