N-[2-[3-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C25H27F3N4O3S — CID 45481467

IUPACN-[2-[3-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccccc1)C1CCCN(c2cc(NC(=O)c3cccs3)ccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4OS.C2HF3O2/c1-26(16-18-7-3-2-4-8-18)20-9-5-13-27(17-20)22-15-19(11-12-24-22)25-23(28)21-10-6-14-29-21;3-2(4,5)1(6)7/h2-4,6-8,10-12,14-15,20H,5,9,13,16-17H2,1H3,(H,24,25,28);(H,6,7)
InChIKeyATLZCQNZPSCNKC-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.13
Rot. Bonds6

About N-[2-[3-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[3-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 45481467) has the molecular formula C25H27F3N4O3S and a molecular weight of 520.58 g/mol. Its IUPAC name is N-[2-[3-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[3-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID45481467
Molecular FormulaC25H27F3N4O3S
Molecular Weight520.58 g/mol
Exact Mass520.18
IUPAC NameN-[2-[3-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccccc1)C1CCCN(c2cc(NC(=O)c3cccs3)ccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4OS.C2HF3O2/c1-26(16-18-7-3-2-4-8-18)20-9-5-13-27(17-20)22-15-19(11-12-24-22)25-23(28)21-10-6-14-29-21;3-2(4,5)1(6)7/h2-4,6-8,10-12,14-15,20H,5,9,13,16-17H2,1H3,(H,24,25,28);(H,6,7)
InChIKeyATLZCQNZPSCNKC-UHFFFAOYSA-N
XLogP5.13
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[3-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 45481467) is N-[2-[3-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[3-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[3-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CN(Cc1ccccc1)C1CCCN(c2cc(NC(=O)c3cccs3)ccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[3-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ATLZCQNZPSCNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS.C2HF3O2/c1-26(16-18-7-3-2-4-8-18)20-9-5-13-27(17-20)22-15-19(11-12-24-22)25-23(28)21-10-6-14-29-21;3-2(4,5)1(6)7/h2-4,6-8,10-12,14-15,20H,5,9,13,16-17H2,1H3,(H,24,25,28);(H,6,7).
What are the key properties of N-[2-[3-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-[3-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 520.58 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[benzyl(methyl)amino]piperidin-1-yl]-4-pyridinyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45481467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).