N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-fluorobenzamide

C27H23FN2O4 — CID 51070501

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-fluorobenzamide
SMILESCc1ccc(-c2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccc(F)cc3)no2)c(C)c1
InChIInChI=1S/C27H23FN2O4/c1-17-3-9-23(18(2)11-17)25-13-22(29-34-25)15-30(27(31)20-5-7-21(28)8-6-20)14-19-4-10-24-26(12-19)33-16-32-24/h3-13H,14-16H2,1-2H3
InChIKeyHMTVBCZADCQMIL-UHFFFAOYSA-N
MW458.49 g/mol
LogP5.67
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-fluorobenzamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-fluorobenzamide (PubChem CID 51070501) has the molecular formula C27H23FN2O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-fluorobenzamide
PubChem CID51070501
Molecular FormulaC27H23FN2O4
Molecular Weight458.49 g/mol
Exact Mass458.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-fluorobenzamide
SMILESCc1ccc(-c2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccc(F)cc3)no2)c(C)c1
InChIInChI=1S/C27H23FN2O4/c1-17-3-9-23(18(2)11-17)25-13-22(29-34-25)15-30(27(31)20-5-7-21(28)8-6-20)14-19-4-10-24-26(12-19)33-16-32-24/h3-13H,14-16H2,1-2H3
InChIKeyHMTVBCZADCQMIL-UHFFFAOYSA-N
XLogP5.67
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-fluorobenzamide with MolForge

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Related Compounds

1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-propan-2-ylurea
CID 51070626
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 51070364
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 51070546
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]acetamide
CID 27555557
4-chloro-N-[(4-fluorophenyl)methyl]-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 51070844
1-benzyl-1-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-3-propan-2-ylurea
CID 51070614
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]urea
CID 42723712
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 55438165
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-fluorobenzamide
CID 3194047

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-fluorobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-fluorobenzamide (CID 51070501) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-fluorobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-fluorobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-fluorobenzamide is Cc1ccc(-c2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccc(F)cc3)no2)c(C)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-fluorobenzamide?
The InChIKey is HMTVBCZADCQMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O4/c1-17-3-9-23(18(2)11-17)25-13-22(29-34-25)15-30(27(31)20-5-7-21(28)8-6-20)14-19-4-10-24-26(12-19)33-16-32-24/h3-13H,14-16H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-fluorobenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-fluorobenzamide has a molecular weight of 458.49 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(2,4-dimethylphenyl)-1,2-oxazol-3-yl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 51070501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).