N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C28H32F3N3O4S — CID 45489448

About N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 45489448) has the molecular formula C28H32F3N3O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 45489448
• Molecular Formula: C28H32F3N3O4S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.21
• IUPAC Name: N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1cccs1)c1ccc(C(C)(C)C)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H31N3O2S.C2HF3O2/c1-25(2,3)19-11-13-20(14-12-19)29(24(31)21-10-8-16-32-21)22(18-9-7-15-27-17-18)23(30)28-26(4,5)6;3-2(4,5)1(6)7/h7-17,22H,1-6H3,(H,28,30);(H,6,7)
• InChIKey: QOEKVBLWFZJJQO-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 45489448) is N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1cccs1)c1ccc(C(C)(C)C)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is QOEKVBLWFZJJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S.C2HF3O2/c1-25(2,3)19-11-13-20(14-12-19)29(24(31)21-10-8-16-32-21)22(18-9-7-15-27-17-18)23(30)28-26(4,5)6;3-2(4,5)1(6)7/h7-17,22H,1-6H3,(H,28,30);(H,6,7).

What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 563.64 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45489448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).