N-[4-[2-tert-butyl-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide

C28H26F2N2O3 — CID 57330379

IUPACN-[4-[2-tert-butyl-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide
SMILESCC1(C)ON=C(c2ccc(C(C)(C)C)c(-c3ccc(NC(=O)c4c(F)cccc4F)cc3)c2)C1=O
InChIInChI=1S/C28H26F2N2O3/c1-27(2,3)20-14-11-17(24-25(33)28(4,5)35-32-24)15-19(20)16-9-12-18(13-10-16)31-26(34)23-21(29)7-6-8-22(23)30/h6-15H,1-5H3,(H,31,34)
InChIKeyBGMDYWZEMGOCBS-UHFFFAOYSA-N
MW476.52 g/mol
LogP6.26
Rot. Bonds4

About N-[4-[2-tert-butyl-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide

N-[4-[2-tert-butyl-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide (PubChem CID 57330379) has the molecular formula C28H26F2N2O3 and a molecular weight of 476.52 g/mol. Its IUPAC name is N-[4-[2-tert-butyl-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-tert-butyl-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide
PubChem CID57330379
Molecular FormulaC28H26F2N2O3
Molecular Weight476.52 g/mol
Exact Mass476.19
IUPAC NameN-[4-[2-tert-butyl-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide
SMILESCC1(C)ON=C(c2ccc(C(C)(C)C)c(-c3ccc(NC(=O)c4c(F)cccc4F)cc3)c2)C1=O
InChIInChI=1S/C28H26F2N2O3/c1-27(2,3)20-14-11-17(24-25(33)28(4,5)35-32-24)15-19(20)16-9-12-18(13-10-16)31-26(34)23-21(29)7-6-8-22(23)30/h6-15H,1-5H3,(H,31,34)
InChIKeyBGMDYWZEMGOCBS-UHFFFAOYSA-N
XLogP6.26
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-tert-butyl-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[4-[2-tert-butyl-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide (CID 57330379) is N-[4-[2-tert-butyl-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-[2-tert-butyl-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-[2-tert-butyl-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide is CC1(C)ON=C(c2ccc(C(C)(C)C)c(-c3ccc(NC(=O)c4c(F)cccc4F)cc3)c2)C1=O.
What is the InChIKey of N-[4-[2-tert-butyl-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide?
The InChIKey is BGMDYWZEMGOCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O3/c1-27(2,3)20-14-11-17(24-25(33)28(4,5)35-32-24)15-19(20)16-9-12-18(13-10-16)31-26(34)23-21(29)7-6-8-22(23)30/h6-15H,1-5H3,(H,31,34).
What are the key properties of N-[4-[2-tert-butyl-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide?
N-[4-[2-tert-butyl-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide has a molecular weight of 476.52 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-tert-butyl-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 57330379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).