N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide

C25H27F4N3O2S — CID 24896283

IUPACN-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide
SMILESCCCCCCCCOc1ccc(N(C(C)=O)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C25H27F4N3O2S/c1-3-4-5-6-7-8-14-34-21-12-11-19(15-20(21)25(27,28)29)32(17(2)33)24-31-22(23(26)35-24)18-10-9-13-30-16-18/h9-13,15-16H,3-8,14H2,1-2H3
InChIKeyJXKBWVZKJZYBNJ-UHFFFAOYSA-N
MW509.57 g/mol
LogP7.79
Rot. Bonds11

About N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide

N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 24896283) has the molecular formula C25H27F4N3O2S and a molecular weight of 509.57 g/mol. Its IUPAC name is N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide
PubChem CID24896283
Molecular FormulaC25H27F4N3O2S
Molecular Weight509.57 g/mol
Exact Mass509.18
IUPAC NameN-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide
SMILESCCCCCCCCOc1ccc(N(C(C)=O)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F
InChIInChI=1S/C25H27F4N3O2S/c1-3-4-5-6-7-8-14-34-21-12-11-19(15-20(21)25(27,28)29)32(17(2)33)24-31-22(23(26)35-24)18-10-9-13-30-16-18/h9-13,15-16H,3-8,14H2,1-2H3
InChIKeyJXKBWVZKJZYBNJ-UHFFFAOYSA-N
XLogP7.79
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide (CID 24896283) is N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide is CCCCCCCCOc1ccc(N(C(C)=O)c2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F.
What is the InChIKey of N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is JXKBWVZKJZYBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O2S/c1-3-4-5-6-7-8-14-34-21-12-11-19(15-20(21)25(27,28)29)32(17(2)33)24-31-22(23(26)35-24)18-10-9-13-30-16-18/h9-13,15-16H,3-8,14H2,1-2H3.
What are the key properties of N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide?
N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 509.57 g/mol, XLogP of 7.79, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 24896283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).