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

C25H28F3N3O2S — CID 24896208

IUPACN-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(5-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
SMILESCCCCCCCCOc1ccc(N(C(C)=O)c2ncc(-c3cccnc3)s2)cc1C(F)(F)F
InChIInChI=1S/C25H28F3N3O2S/c1-3-4-5-6-7-8-14-33-22-12-11-20(15-21(22)25(26,27)28)31(18(2)32)24-30-17-23(34-24)19-10-9-13-29-16-19/h9-13,15-17H,3-8,14H2,1-2H3
InChIKeyDOFUYHMBYFMXCW-UHFFFAOYSA-N
MW491.58 g/mol
LogP7.65
Rot. Bonds11

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

N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(5-pyridin-3-yl-1,3-thiazol-2-yl)acetamide (PubChem CID 24896208) has the molecular formula C25H28F3N3O2S and a molecular weight of 491.58 g/mol. Its IUPAC name is N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(5-pyridin-3-yl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(5-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
PubChem CID24896208
Molecular FormulaC25H28F3N3O2S
Molecular Weight491.58 g/mol
Exact Mass491.19
IUPAC NameN-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(5-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
SMILESCCCCCCCCOc1ccc(N(C(C)=O)c2ncc(-c3cccnc3)s2)cc1C(F)(F)F
InChIInChI=1S/C25H28F3N3O2S/c1-3-4-5-6-7-8-14-33-22-12-11-20(15-21(22)25(26,27)28)31(18(2)32)24-30-17-23(34-24)19-10-9-13-29-16-19/h9-13,15-17H,3-8,14H2,1-2H3
InChIKeyDOFUYHMBYFMXCW-UHFFFAOYSA-N
XLogP7.65
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 57.65
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-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(5-pyridin-3-yl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(5-pyridin-3-yl-1,3-thiazol-2-yl)acetamide (CID 24896208) is N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(5-pyridin-3-yl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(5-pyridin-3-yl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(5-pyridin-3-yl-1,3-thiazol-2-yl)acetamide is CCCCCCCCOc1ccc(N(C(C)=O)c2ncc(-c3cccnc3)s2)cc1C(F)(F)F.
What is the InChIKey of N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(5-pyridin-3-yl-1,3-thiazol-2-yl)acetamide?
The InChIKey is DOFUYHMBYFMXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O2S/c1-3-4-5-6-7-8-14-33-22-12-11-20(15-21(22)25(26,27)28)31(18(2)32)24-30-17-23(34-24)19-10-9-13-29-16-19/h9-13,15-17H,3-8,14H2,1-2H3.
What are the key properties of N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(5-pyridin-3-yl-1,3-thiazol-2-yl)acetamide?
N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(5-pyridin-3-yl-1,3-thiazol-2-yl)acetamide has a molecular weight of 491.58 g/mol, XLogP of 7.65, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(5-pyridin-3-yl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 24896208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).