N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3,5-diethyl-1,2-oxazole-4-carboxamide

C22H20F2N2O4 — CID 90395949

IUPACN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3,5-diethyl-1,2-oxazole-4-carboxamide
SMILESCCc1noc(CC)c1C(=O)Nc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cc1
InChIInChI=1S/C22H20F2N2O4/c1-4-16-20(17(5-2)30-26-16)21(27)25-14-8-6-13(7-9-14)15-11-19-18(10-12(15)3)28-22(23,24)29-19/h6-11H,4-5H2,1-3H3,(H,25,27)
InChIKeyYPXSYNRPZRXETR-UHFFFAOYSA-N
MW414.41 g/mol
LogP5.35
Rot. Bonds5

About N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3,5-diethyl-1,2-oxazole-4-carboxamide

N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3,5-diethyl-1,2-oxazole-4-carboxamide (PubChem CID 90395949) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3,5-diethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3,5-diethyl-1,2-oxazole-4-carboxamide
PubChem CID90395949
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC NameN-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3,5-diethyl-1,2-oxazole-4-carboxamide
SMILESCCc1noc(CC)c1C(=O)Nc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cc1
InChIInChI=1S/C22H20F2N2O4/c1-4-16-20(17(5-2)30-26-16)21(27)25-14-8-6-13(7-9-14)15-11-19-18(10-12(15)3)28-22(23,24)29-19/h6-11H,4-5H2,1-3H3,(H,25,27)
InChIKeyYPXSYNRPZRXETR-UHFFFAOYSA-N
XLogP5.35
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.41
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3,5-diethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3,5-diethyl-1,2-oxazole-4-carboxamide (CID 90395949) is N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3,5-diethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3,5-diethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3,5-diethyl-1,2-oxazole-4-carboxamide is CCc1noc(CC)c1C(=O)Nc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cc1.
What is the InChIKey of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3,5-diethyl-1,2-oxazole-4-carboxamide?
The InChIKey is YPXSYNRPZRXETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c1-4-16-20(17(5-2)30-26-16)21(27)25-14-8-6-13(7-9-14)15-11-19-18(10-12(15)3)28-22(23,24)29-19/h6-11H,4-5H2,1-3H3,(H,25,27).
What are the key properties of N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3,5-diethyl-1,2-oxazole-4-carboxamide?
N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3,5-diethyl-1,2-oxazole-4-carboxamide has a molecular weight of 414.41 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)phenyl]-3,5-diethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 90395949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).