N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-propanoyl-4-(trifluoromethyl)thiophene-2-carboxamide

C22H28F3NO3SSi — CID 123379153

IUPACN-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-propanoyl-4-(trifluoromethyl)thiophene-2-carboxamide
SMILESCCC(=O)c1sc(C(=O)NCc2cccc(O[Si](C)(C)C(C)(C)C)c2)cc1C(F)(F)F
InChIInChI=1S/C22H28F3NO3SSi/c1-7-17(27)19-16(22(23,24)25)12-18(30-19)20(28)26-13-14-9-8-10-15(11-14)29-31(5,6)21(2,3)4/h8-12H,7,13H2,1-6H3,(H,26,28)
InChIKeyCDGHYRNXJSQRIA-UHFFFAOYSA-N
MW471.62 g/mol
LogP6.67
Rot. Bonds7

About N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-propanoyl-4-(trifluoromethyl)thiophene-2-carboxamide

N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-propanoyl-4-(trifluoromethyl)thiophene-2-carboxamide (PubChem CID 123379153) has the molecular formula C22H28F3NO3SSi and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-propanoyl-4-(trifluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-propanoyl-4-(trifluoromethyl)thiophene-2-carboxamide
PubChem CID123379153
Molecular FormulaC22H28F3NO3SSi
Molecular Weight471.62 g/mol
Exact Mass471.15
IUPAC NameN-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-propanoyl-4-(trifluoromethyl)thiophene-2-carboxamide
SMILESCCC(=O)c1sc(C(=O)NCc2cccc(O[Si](C)(C)C(C)(C)C)c2)cc1C(F)(F)F
InChIInChI=1S/C22H28F3NO3SSi/c1-7-17(27)19-16(22(23,24)25)12-18(30-19)20(28)26-13-14-9-8-10-15(11-14)29-31(5,6)21(2,3)4/h8-12H,7,13H2,1-6H3,(H,26,28)
InChIKeyCDGHYRNXJSQRIA-UHFFFAOYSA-N
XLogP6.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-hydroxyphenyl)methylcarbamoyl]-3-methylthiophene-2-carboxylic acid;methyl 5-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-3-methylthiophene-2-carboxylate
CID 158191953
1-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-1-one
CID 15049953
methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylamino]acetate
CID 59524403
methyl 2-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylamino]-3-hydroxy-2-methylpropanoate
CID 59524397
5-fluoro-N-[(3-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 9456291
5-chloro-N-[(3-ethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625785
tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxyphenoxy]-dimethylsilane
CID 15185639
4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methylcarbamoyl]-2-chlorocyclohexa-1,5-diene-1-carboxylic acid
CID 163932863
N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80616034
6-(4-ethylphenyl)-N-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 152876598
4-(cyclopropanecarbonyl)-N-[(3-methoxyphenyl)methyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxamide
CID 97407211
ethane;2,2,2-trifluoro-N-[(3-methoxyphenyl)methyl]acetamide
CID 143097704

Frequently Asked Questions

What is the IUPAC name of N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-propanoyl-4-(trifluoromethyl)thiophene-2-carboxamide?
The IUPAC name of N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-propanoyl-4-(trifluoromethyl)thiophene-2-carboxamide (CID 123379153) is N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-propanoyl-4-(trifluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-propanoyl-4-(trifluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-propanoyl-4-(trifluoromethyl)thiophene-2-carboxamide is CCC(=O)c1sc(C(=O)NCc2cccc(O[Si](C)(C)C(C)(C)C)c2)cc1C(F)(F)F.
What is the InChIKey of N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-propanoyl-4-(trifluoromethyl)thiophene-2-carboxamide?
The InChIKey is CDGHYRNXJSQRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO3SSi/c1-7-17(27)19-16(22(23,24)25)12-18(30-19)20(28)26-13-14-9-8-10-15(11-14)29-31(5,6)21(2,3)4/h8-12H,7,13H2,1-6H3,(H,26,28).
What are the key properties of N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-propanoyl-4-(trifluoromethyl)thiophene-2-carboxamide?
N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-propanoyl-4-(trifluoromethyl)thiophene-2-carboxamide has a molecular weight of 471.62 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-propanoyl-4-(trifluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 123379153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).