2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-difluoromethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide

C31H28F2N2O3 — CID 71247492

IUPAC2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-difluoromethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide
SMILESCc1ccc(C(NC(=O)Cc2ccc3oc(C(F)(F)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1
InChIInChI=1S/C31H28F2N2O3/c1-18-10-12-25(19(2)14-18)30(23-8-6-5-7-9-23)34-28(36)16-22-11-13-26-24(15-22)17-27(37-26)31(32,33)29-20(3)35-38-21(29)4/h5-15,17,30H,16H2,1-4H3,(H,34,36)
InChIKeyHTAZIISOFPOZQA-UHFFFAOYSA-N
MW514.57 g/mol
LogP7.24
Rot. Bonds7

About 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-difluoromethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide

2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-difluoromethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide (PubChem CID 71247492) has the molecular formula C31H28F2N2O3 and a molecular weight of 514.57 g/mol. Its IUPAC name is 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-difluoromethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-difluoromethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide
PubChem CID71247492
Molecular FormulaC31H28F2N2O3
Molecular Weight514.57 g/mol
Exact Mass514.21
IUPAC Name2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-difluoromethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide
SMILESCc1ccc(C(NC(=O)Cc2ccc3oc(C(F)(F)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1
InChIInChI=1S/C31H28F2N2O3/c1-18-10-12-25(19(2)14-18)30(23-8-6-5-7-9-23)34-28(36)16-22-11-13-26-24(15-22)17-27(37-26)31(32,33)29-20(3)35-38-21(29)4/h5-15,17,30H,16H2,1-4H3,(H,34,36)
InChIKeyHTAZIISOFPOZQA-UHFFFAOYSA-N
XLogP7.24
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(R)-(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide
CID 171370077
2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-2-hydroxyethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide
CID 78046380
4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]butanoic acid
CID 71247317
2-[2-[(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide
CID 71247130
2-[2-[(R)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide
CID 71247255
2-[2-[(3-aminoazetidin-1-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide
CID 71246732
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-[3-(iodoamino)azetidin-1-yl]methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide
CID 89404499
2-[2-[[2-(dimethylamino)-2-oxoethoxy]-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide
CID 71251104
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide
CID 71247059
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-[4-(methylsulfanylamino)phenyl]methyl]acetamide
CID 144523780
2-[2-[1-(3-fluoro-4-pyridinyl)-1-hydroxyethyl]-1-benzofuran-5-yl]-N-[(4-methoxy-2-methylphenyl)-phenylmethyl]acetamide
CID 71247390
2-[2-(1-hydroxy-1-pyridin-2-ylethyl)-1-benzofuran-5-yl]-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 71246894

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-difluoromethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-difluoromethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide (CID 71247492) is 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-difluoromethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-difluoromethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-difluoromethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide is Cc1ccc(C(NC(=O)Cc2ccc3oc(C(F)(F)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1.
What is the InChIKey of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-difluoromethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide?
The InChIKey is HTAZIISOFPOZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O3/c1-18-10-12-25(19(2)14-18)30(23-8-6-5-7-9-23)34-28(36)16-22-11-13-26-24(15-22)17-27(37-26)31(32,33)29-20(3)35-38-21(29)4/h5-15,17,30H,16H2,1-4H3,(H,34,36).
What are the key properties of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-difluoromethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide?
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-difluoromethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide has a molecular weight of 514.57 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-difluoromethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 71247492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).