4-[2-(dimethylamino)-1,3-thiazol-5-yl]-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide

C28H24F6N4O4S — CID 129051002

IUPAC4-[2-(dimethylamino)-1,3-thiazol-5-yl]-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide
SMILESCN(C)c1ncc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2C(=O)Nc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C28H24F6N4O4S/c1-38(2)26-35-15-22(43-26)20-14-21(16-4-8-18(9-5-16)41-13-3-12-27(29,30)31)37-25(40)23(20)24(39)36-17-6-10-19(11-7-17)42-28(32,33)34/h4-11,14-15H,3,12-13H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyCTHYOLLAAJPWMG-UHFFFAOYSA-N
MW626.58 g/mol
LogP7.10
Rot. Bonds10

About 4-[2-(dimethylamino)-1,3-thiazol-5-yl]-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide

4-[2-(dimethylamino)-1,3-thiazol-5-yl]-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide (PubChem CID 129051002) has the molecular formula C28H24F6N4O4S and a molecular weight of 626.58 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-1,3-thiazol-5-yl]-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)-1,3-thiazol-5-yl]-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide
PubChem CID129051002
Molecular FormulaC28H24F6N4O4S
Molecular Weight626.58 g/mol
Exact Mass626.14
IUPAC Name4-[2-(dimethylamino)-1,3-thiazol-5-yl]-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide
SMILESCN(C)c1ncc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2C(=O)Nc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C28H24F6N4O4S/c1-38(2)26-35-15-22(43-26)20-14-21(16-4-8-18(9-5-16)41-13-3-12-27(29,30)31)37-25(40)23(20)24(39)36-17-6-10-19(11-7-17)42-28(32,33)34/h4-11,14-15H,3,12-13H2,1-2H3,(H,36,39)(H,37,40)
InChIKeyCTHYOLLAAJPWMG-UHFFFAOYSA-N
XLogP7.10
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.58
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-1,3-thiazol-5-yl]-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide?
The IUPAC name of 4-[2-(dimethylamino)-1,3-thiazol-5-yl]-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide (CID 129051002) is 4-[2-(dimethylamino)-1,3-thiazol-5-yl]-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for 4-[2-(dimethylamino)-1,3-thiazol-5-yl]-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for 4-[2-(dimethylamino)-1,3-thiazol-5-yl]-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide is CN(C)c1ncc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2C(=O)Nc2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of 4-[2-(dimethylamino)-1,3-thiazol-5-yl]-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide?
The InChIKey is CTHYOLLAAJPWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N4O4S/c1-38(2)26-35-15-22(43-26)20-14-21(16-4-8-18(9-5-16)41-13-3-12-27(29,30)31)37-25(40)23(20)24(39)36-17-6-10-19(11-7-17)42-28(32,33)34/h4-11,14-15H,3,12-13H2,1-2H3,(H,36,39)(H,37,40).
What are the key properties of 4-[2-(dimethylamino)-1,3-thiazol-5-yl]-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide?
4-[2-(dimethylamino)-1,3-thiazol-5-yl]-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide has a molecular weight of 626.58 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-1,3-thiazol-5-yl]-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 129051002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).