4-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C17H16F6N2O2S — CID 78858497

IUPAC4-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C17H16F6N2O2S/c1-10-13(14(26)24-7-2-8-27-9-16(18,19)20)28-15(25-10)11-3-5-12(6-4-11)17(21,22)23/h3-6H,2,7-9H2,1H3,(H,24,26)
InChIKeyBKGPYIGUCLJXSY-UHFFFAOYSA-N
MW426.38 g/mol
LogP4.84
Rot. Bonds7

About 4-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

4-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 78858497) has the molecular formula C17H16F6N2O2S and a molecular weight of 426.38 g/mol. Its IUPAC name is 4-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID78858497
Molecular FormulaC17H16F6N2O2S
Molecular Weight426.38 g/mol
Exact Mass426.08
IUPAC Name4-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C17H16F6N2O2S/c1-10-13(14(26)24-7-2-8-27-9-16(18,19)20)28-15(25-10)11-3-5-12(6-4-11)17(21,22)23/h3-6H,2,7-9H2,1H3,(H,24,26)
InChIKeyBKGPYIGUCLJXSY-UHFFFAOYSA-N
XLogP4.84
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(furan-2-ylmethoxy)propyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55529881
2-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24512647
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 46542533
4-methyl-N-[3-(2-methylpropoxy)propyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 18276457
N-(3-methoxypropyl)-2-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetamide
CID 55516142
2-(4-methoxyphenyl)-4-methyl-N-(3-phenoxypropyl)-1,3-thiazole-5-carboxamide
CID 22830449
4-methyl-N-pyrimidin-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 29368838
2-(4-fluorophenyl)-N-(5-hydroxypentyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788207
2-(4-methoxyphenyl)-4-methyl-N-[2-(4-methylphenoxy)ethyl]-1,3-thiazole-5-carboxamide
CID 9456699
2-(4-chlorophenyl)-4-methyl-N-[3-(methylamino)propyl]-1,3-thiazole-5-carboxamide
CID 119432753
4-methyl-2-phenyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 55617594
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 59338093

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 78858497) is 4-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCCCOCC(F)(F)F.
What is the InChIKey of 4-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is BKGPYIGUCLJXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N2O2S/c1-10-13(14(26)24-7-2-8-27-9-16(18,19)20)28-15(25-10)11-3-5-12(6-4-11)17(21,22)23/h3-6H,2,7-9H2,1H3,(H,24,26).
What are the key properties of 4-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
4-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 426.38 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 78858497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).