3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

C23H28F3N5O3 — CID 30249723

IUPAC3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Nc1ccc(C(F)(F)F)cc1)n2CC(C)C
InChIInChI=1S/C23H28F3N5O3/c1-4-5-12-30-20-19(21(33)29-22(30)34)31(13-14(2)3)17(28-20)10-11-18(32)27-16-8-6-15(7-9-16)23(24,25)26/h6-9,14H,4-5,10-13H2,1-3H3,(H,27,32)(H,29,33,34)
InChIKeyWBTATXJWPPGGCF-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.93
Rot. Bonds9

About 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 30249723) has the molecular formula C23H28F3N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID30249723
Molecular FormulaC23H28F3N5O3
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Nc1ccc(C(F)(F)F)cc1)n2CC(C)C
InChIInChI=1S/C23H28F3N5O3/c1-4-5-12-30-20-19(21(33)29-22(30)34)31(13-14(2)3)17(28-20)10-11-18(32)27-16-8-6-15(7-9-16)23(24,25)26/h6-9,14H,4-5,10-13H2,1-3H3,(H,27,32)(H,29,33,34)
InChIKeyWBTATXJWPPGGCF-UHFFFAOYSA-N
XLogP3.93
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 26357819
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009321
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide
CID 27538992
methyl 4-[3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)propanoylamino]benzoate
CID 26098092
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide
CID 55548512
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(4-nitroanilino)ethyl]propanamide
CID 41262267
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide
CID 27897949
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide
CID 35225540
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 26864801
3-(3-butyl-2,6-dioxo-7-pentylpurin-8-yl)-N-(2,6-difluorophenyl)propanamide
CID 55345889
benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
CID 41350760
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide
CID 43025464

Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 30249723) is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Nc1ccc(C(F)(F)F)cc1)n2CC(C)C.
What is the InChIKey of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is WBTATXJWPPGGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O3/c1-4-5-12-30-20-19(21(33)29-22(30)34)31(13-14(2)3)17(28-20)10-11-18(32)27-16-8-6-15(7-9-16)23(24,25)26/h6-9,14H,4-5,10-13H2,1-3H3,(H,27,32)(H,29,33,34).
What are the key properties of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 479.50 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 30249723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).