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

C28H38F3N3O4 — CID 45489409

IUPACN-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-3-methylbutanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H37N3O2.C2HF3O2/c1-18(2)16-22(30)29(21-13-11-20(12-14-21)25(3,4)5)23(19-10-9-15-27-17-19)24(31)28-26(6,7)8;3-2(4,5)1(6)7/h9-15,17-18,23H,16H2,1-8H3,(H,28,31);(H,6,7)
InChIKeyHWKHVRQLRIGHFQ-UHFFFAOYSA-N
MW537.62 g/mol
LogP6.05
Rot. Bonds6

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

N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-3-methylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 45489409) has the molecular formula C28H38F3N3O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-3-methylbutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-3-methylbutanamide;2,2,2-trifluoroacetic acid
PubChem CID45489409
Molecular FormulaC28H38F3N3O4
Molecular Weight537.62 g/mol
Exact Mass537.28
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-3-methylbutanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H37N3O2.C2HF3O2/c1-18(2)16-22(30)29(21-13-11-20(12-14-21)25(3,4)5)23(19-10-9-15-27-17-19)24(31)28-26(6,7)8;3-2(4,5)1(6)7/h9-15,17-18,23H,16H2,1-8H3,(H,28,31);(H,6,7)
InChIKeyHWKHVRQLRIGHFQ-UHFFFAOYSA-N
XLogP6.05
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 45489448
N-tert-butyl-2-(4-tert-butyl-N-(2-pyridin-3-ylacetyl)anilino)-2-pyridin-3-ylacetamide
CID 44634782
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
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)pyridine-3-carboxamide
CID 45489437
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)pyridine-4-carboxamide
CID 45489439
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)prop-2-enamide
CID 146148668
N-[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
CID 46897843
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-pyridin-3-ylphenyl)furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 53308715
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-pyrimidin-5-ylphenyl)furan-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53308719
(2S)-N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1-propanoylpyrrolidine-2-carboxamide
CID 166510341
N-(4-butan-2-ylphenyl)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
CID 46897842
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-(3-methoxyphenoxy)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53308727

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-3-methylbutanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-3-methylbutanamide;2,2,2-trifluoroacetic acid (CID 45489409) is N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-3-methylbutanamide;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-methylbutanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-3-methylbutanamide;2,2,2-trifluoroacetic acid is CC(C)CC(=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-methylbutanamide;2,2,2-trifluoroacetic acid?
The InChIKey is HWKHVRQLRIGHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2.C2HF3O2/c1-18(2)16-22(30)29(21-13-11-20(12-14-21)25(3,4)5)23(19-10-9-15-27-17-19)24(31)28-26(6,7)8;3-2(4,5)1(6)7/h9-15,17-18,23H,16H2,1-8H3,(H,28,31);(H,6,7).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-3-methylbutanamide;2,2,2-trifluoroacetic acid?
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-3-methylbutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 537.62 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-methylbutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45489409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).