N-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide

C16H11BrF6N2O2S — CID 55883523

IUPACN-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
SMILESCN(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ccc(Br)s1
InChIInChI=1S/C16H11BrF6N2O2S/c1-25(14(27)11-2-3-12(17)28-11)7-13(26)24-10-5-8(15(18,19)20)4-9(6-10)16(21,22)23/h2-6H,7H2,1H3,(H,24,26)
InChIKeySWIINBULSARCLK-UHFFFAOYSA-N
MW489.24 g/mol
LogP5.26
Rot. Bonds4

About N-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide

N-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide (PubChem CID 55883523) has the molecular formula C16H11BrF6N2O2S and a molecular weight of 489.24 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
PubChem CID55883523
Molecular FormulaC16H11BrF6N2O2S
Molecular Weight489.24 g/mol
Exact Mass487.96
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
SMILESCN(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ccc(Br)s1
InChIInChI=1S/C16H11BrF6N2O2S/c1-25(14(27)11-2-3-12(17)28-11)7-13(26)24-10-5-8(15(18,19)20)4-9(6-10)16(21,22)23/h2-6H,7H2,1H3,(H,24,26)
InChIKeySWIINBULSARCLK-UHFFFAOYSA-N
XLogP5.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.24
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 27794621
5-bromo-N-methyl-N-[2-oxo-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]thiophene-2-carboxamide
CID 78897648
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5-bromo-N-methyl-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 47276155
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CID 47278626
5-bromo-N-methyl-N-[2-[2-(methylamino)ethylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 119501024
N-[2-[(2-amino-2-ethylbutyl)amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
CID 119640733
5-bromo-N-[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55875489
5-bromo-N-[2-(5-bromo-2-methoxyanilino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55905137
5-bromo-N-methyl-N-[2-[(4-methyl-2-oxochromen-7-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 112844733
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Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide (CID 55883523) is N-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide is CN(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ccc(Br)s1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide?
The InChIKey is SWIINBULSARCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF6N2O2S/c1-25(14(27)11-2-3-12(17)28-11)7-13(26)24-10-5-8(15(18,19)20)4-9(6-10)16(21,22)23/h2-6H,7H2,1H3,(H,24,26).
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide?
N-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide has a molecular weight of 489.24 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 55883523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).