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

C29H34F3N3O5 — CID 45489395

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

N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-3-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 45489395) has the molecular formula C29H34F3N3O5 and a molecular weight of 561.60 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-3-methylfuran-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)-3-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 45489395
• Molecular Formula: C29H34F3N3O5
• Molecular Weight: 561.60 g/mol
• Exact Mass: 561.25
• IUPAC Name: N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-3-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccoc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cccnc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H33N3O3.C2HF3O2/c1-18-14-16-33-23(18)25(32)30(21-12-10-20(11-13-21)26(2,3)4)22(19-9-8-15-28-17-19)24(31)29-27(5,6)7;3-2(4,5)1(6)7/h8-17,22H,1-7H3,(H,29,31);(H,6,7)
• InChIKey: JOKSGSGZSNNXLZ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.60
LogP ≤ 5	6.22
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)-3-methylfuran-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)-3-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid (CID 45489395) is N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-3-methylfuran-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)-3-methylfuran-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)-3-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccoc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cccnc1.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)-3-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is JOKSGSGZSNNXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3.C2HF3O2/c1-18-14-16-33-23(18)25(32)30(21-12-10-20(11-13-21)26(2,3)4)22(19-9-8-15-28-17-19)24(31)29-27(5,6)7;3-2(4,5)1(6)7/h8-17,22H,1-7H3,(H,29,31);(H,6,7).

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

N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-3-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 561.60 g/mol, XLogP of 6.22, 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)-3-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45489395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).