N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide

C24H22F3N3O5 — CID 51368884

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c1CCO
InChIInChI=1S/C24H22F3N3O5/c1-14-18(8-9-31)23(33)30(22(29-14)16-3-5-17(6-4-16)24(25,26)27)12-21(32)28-11-15-2-7-19-20(10-15)35-13-34-19/h2-7,10,31H,8-9,11-13H2,1H3,(H,28,32)
InChIKeyAHPLMCWHNXKAGC-UHFFFAOYSA-N
MW489.45 g/mol
LogP2.82
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide (PubChem CID 51368884) has the molecular formula C24H22F3N3O5 and a molecular weight of 489.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
PubChem CID51368884
Molecular FormulaC24H22F3N3O5
Molecular Weight489.45 g/mol
Exact Mass489.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c1CCO
InChIInChI=1S/C24H22F3N3O5/c1-14-18(8-9-31)23(33)30(22(29-14)16-3-5-17(6-4-16)24(25,26)27)12-21(32)28-11-15-2-7-19-20(10-15)35-13-34-19/h2-7,10,31H,8-9,11-13H2,1H3,(H,28,32)
InChIKeyAHPLMCWHNXKAGC-UHFFFAOYSA-N
XLogP2.82
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 51368774
2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-N-propan-2-ylacetamide
CID 51368875
2-[2-(4-chlorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 51368706
N-[(3-bromophenyl)methyl]-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide
CID 51368578
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27658884
N-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]propanamide
CID 87050426
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
N-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 70166234
2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 51368489
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 35809933
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 7284123
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,5-dimethylpyrrol-1-yl]acetamide
CID 53155597

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide (CID 51368884) is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide is Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c1CCO.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide?
The InChIKey is AHPLMCWHNXKAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O5/c1-14-18(8-9-31)23(33)30(22(29-14)16-3-5-17(6-4-16)24(25,26)27)12-21(32)28-11-15-2-7-19-20(10-15)35-13-34-19/h2-7,10,31H,8-9,11-13H2,1H3,(H,28,32).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide has a molecular weight of 489.45 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 51368884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).