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

C21H20F2N4O3 — CID 59381141

IUPACN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-difluorobenzamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3c(F)cccc3F)cc2)no1
InChIInChI=1S/C21H20F2N4O3/c1-21(2,3)16-11-17(27-30-16)26-20(29)25-13-9-7-12(8-10-13)24-19(28)18-14(22)5-4-6-15(18)23/h4-11H,1-3H3,(H,24,28)(H2,25,26,27,29)
InChIKeyWYDVTWMJDLEELE-UHFFFAOYSA-N
MW414.41 g/mol
LogP5.15
Rot. Bonds4

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

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-difluorobenzamide (PubChem CID 59381141) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-difluorobenzamide
PubChem CID59381141
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-difluorobenzamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3c(F)cccc3F)cc2)no1
InChIInChI=1S/C21H20F2N4O3/c1-21(2,3)16-11-17(27-30-16)26-20(29)25-13-9-7-12(8-10-13)24-19(28)18-14(22)5-4-6-15(18)23/h4-11H,1-3H3,(H,24,28)(H2,25,26,27,29)
InChIKeyWYDVTWMJDLEELE-UHFFFAOYSA-N
XLogP5.15
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.41
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-difluorobenzamide (CID 59381141) is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-difluorobenzamide is CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3c(F)cccc3F)cc2)no1.
What is the InChIKey of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-difluorobenzamide?
The InChIKey is WYDVTWMJDLEELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-21(2,3)16-11-17(27-30-16)26-20(29)25-13-9-7-12(8-10-13)24-19(28)18-14(22)5-4-6-15(18)23/h4-11H,1-3H3,(H,24,28)(H2,25,26,27,29).
What are the key properties of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-difluorobenzamide?
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-difluorobenzamide has a molecular weight of 414.41 g/mol, XLogP of 5.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 59381141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).