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

C20H14F3N3O2S — CID 55710724

IUPACN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1
InChIInChI=1S/C20H14F3N3O2S/c1-12-17(29-19(25-12)13-5-3-2-4-6-13)18(27)26-15-7-8-16(14(9-15)10-24)28-11-20(21,22)23/h2-9H,11H2,1H3,(H,26,27)
InChIKeyPMPTURPWYZMHFY-UHFFFAOYSA-N
MW417.41 g/mol
LogP5.18
Rot. Bonds5

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

N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 55710724) has the molecular formula C20H14F3N3O2S and a molecular weight of 417.41 g/mol. Its IUPAC name is N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
PubChem CID55710724
Molecular FormulaC20H14F3N3O2S
Molecular Weight417.41 g/mol
Exact Mass417.08
IUPAC NameN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1
InChIInChI=1S/C20H14F3N3O2S/c1-12-17(29-19(25-12)13-5-3-2-4-6-13)18(27)26-15-7-8-16(14(9-15)10-24)28-11-20(21,22)23/h2-9H,11H2,1H3,(H,26,27)
InChIKeyPMPTURPWYZMHFY-UHFFFAOYSA-N
XLogP5.18
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-phenyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,3-thiazole-5-carboxamide
CID 46470345
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]quinoline-2-carboxamide
CID 55711742
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dimethoxybenzamide
CID 55710580
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 55710758
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55961636
N-[3-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-oxopropyl]-2-methylbenzamide
CID 55710958
3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid
CID 51115527
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55725083
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 46487476
N-(2-methoxypyrimidin-5-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 71799752
4-methyl-2-phenyl-N-[4-(propylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55892921
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-fluoro-2-iodobenzamide
CID 55743956

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (CID 55710724) is N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1.
What is the InChIKey of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is PMPTURPWYZMHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S/c1-12-17(29-19(25-12)13-5-3-2-4-6-13)18(27)26-15-7-8-16(14(9-15)10-24)28-11-20(21,22)23/h2-9H,11H2,1H3,(H,26,27).
What are the key properties of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 417.41 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55710724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).