N-methyl-N-(2-pyridin-2-ylethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C17H14F6N2O4S — CID 173146206

IUPACN-methyl-N-(2-pyridin-2-ylethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(CCc1ccccn1)C(=O)c1ccc(C(=O)C(F)(F)F)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H13F3N2O2S.C2HF3O2/c1-20(9-7-10-4-2-3-8-19-10)14(22)12-6-5-11(23-12)13(21)15(16,17)18;3-2(4,5)1(6)7/h2-6,8H,7,9H2,1H3;(H,6,7)
InChIKeyPZWAXZNSJSDARM-UHFFFAOYSA-N
MW456.36 g/mol
LogP3.84
Rot. Bonds5

About N-methyl-N-(2-pyridin-2-ylethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-methyl-N-(2-pyridin-2-ylethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 173146206) has the molecular formula C17H14F6N2O4S and a molecular weight of 456.36 g/mol. Its IUPAC name is N-methyl-N-(2-pyridin-2-ylethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-N-(2-pyridin-2-ylethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID173146206
Molecular FormulaC17H14F6N2O4S
Molecular Weight456.36 g/mol
Exact Mass456.06
IUPAC NameN-methyl-N-(2-pyridin-2-ylethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(CCc1ccccn1)C(=O)c1ccc(C(=O)C(F)(F)F)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H13F3N2O2S.C2HF3O2/c1-20(9-7-10-4-2-3-8-19-10)14(22)12-6-5-11(23-12)13(21)15(16,17)18;3-2(4,5)1(6)7/h2-6,8H,7,9H2,1H3;(H,6,7)
InChIKeyPZWAXZNSJSDARM-UHFFFAOYSA-N
XLogP3.84
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-pyridin-2-ylethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-N-(2-pyridin-2-ylethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 173146206) is N-methyl-N-(2-pyridin-2-ylethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-N-(2-pyridin-2-ylethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-N-(2-pyridin-2-ylethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CN(CCc1ccccn1)C(=O)c1ccc(C(=O)C(F)(F)F)s1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-(2-pyridin-2-ylethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PZWAXZNSJSDARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2S.C2HF3O2/c1-20(9-7-10-4-2-3-8-19-10)14(22)12-6-5-11(23-12)13(21)15(16,17)18;3-2(4,5)1(6)7/h2-6,8H,7,9H2,1H3;(H,6,7).
What are the key properties of N-methyl-N-(2-pyridin-2-ylethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-methyl-N-(2-pyridin-2-ylethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 456.36 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-pyridin-2-ylethyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173146206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).