5-bromo-N-[1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C17H16BrF3N2O2S — CID 56684478

IUPAC5-bromo-N-[1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1ccc(Br)s1)C(=O)N(C)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C17H16BrF3N2O2S/c1-10(22-15(24)13-7-8-14(18)26-13)16(25)23(2)9-11-5-3-4-6-12(11)17(19,20)21/h3-8,10H,9H2,1-2H3,(H,22,24)
InChIKeyBKNHGHITPFZSLM-UHFFFAOYSA-N
MW449.29 g/mol
LogP4.31
Rot. Bonds5

About 5-bromo-N-[1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-bromo-N-[1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 56684478) has the molecular formula C17H16BrF3N2O2S and a molecular weight of 449.29 g/mol. Its IUPAC name is 5-bromo-N-[1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID56684478
Molecular FormulaC17H16BrF3N2O2S
Molecular Weight449.29 g/mol
Exact Mass448.01
IUPAC Name5-bromo-N-[1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1ccc(Br)s1)C(=O)N(C)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C17H16BrF3N2O2S/c1-10(22-15(24)13-7-8-14(18)26-13)16(25)23(2)9-11-5-3-4-6-12(11)17(19,20)21/h3-8,10H,9H2,1-2H3,(H,22,24)
InChIKeyBKNHGHITPFZSLM-UHFFFAOYSA-N
XLogP4.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 56684478) is 5-bromo-N-[1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is CC(NC(=O)c1ccc(Br)s1)C(=O)N(C)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 5-bromo-N-[1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is BKNHGHITPFZSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3N2O2S/c1-10(22-15(24)13-7-8-14(18)26-13)16(25)23(2)9-11-5-3-4-6-12(11)17(19,20)21/h3-8,10H,9H2,1-2H3,(H,22,24).
What are the key properties of 5-bromo-N-[1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-bromo-N-[1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 449.29 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 56684478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).