4-cyano-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]benzamide

C23H17F6N3O3 — CID 10207019

IUPAC4-cyano-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]benzamide
SMILESCC(C)c1noc(NC(=O)c2ccc(C#N)cc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H17F6N3O3/c1-12(2)18-17(20(35-32-18)31-19(33)15-5-3-13(11-30)4-6-15)14-7-9-16(10-8-14)21(34,22(24,25)26)23(27,28)29/h3-10,12,34H,1-2H3,(H,31,33)
InChIKeyOJSCYSXEOSQDKL-UHFFFAOYSA-N
MW497.40 g/mol
LogP5.90
Rot. Bonds5

About 4-cyano-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]benzamide

4-cyano-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]benzamide (PubChem CID 10207019) has the molecular formula C23H17F6N3O3 and a molecular weight of 497.40 g/mol. Its IUPAC name is 4-cyano-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]benzamide
PubChem CID10207019
Molecular FormulaC23H17F6N3O3
Molecular Weight497.40 g/mol
Exact Mass497.12
IUPAC Name4-cyano-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]benzamide
SMILESCC(C)c1noc(NC(=O)c2ccc(C#N)cc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H17F6N3O3/c1-12(2)18-17(20(35-32-18)31-19(33)15-5-3-13(11-30)4-6-15)14-7-9-16(10-8-14)21(34,22(24,25)26)23(27,28)29/h3-10,12,34H,1-2H3,(H,31,33)
InChIKeyOJSCYSXEOSQDKL-UHFFFAOYSA-N
XLogP5.90
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]benzamide?
The IUPAC name of 4-cyano-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]benzamide (CID 10207019) is 4-cyano-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]benzamide?
The canonical SMILES for 4-cyano-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]benzamide is CC(C)c1noc(NC(=O)c2ccc(C#N)cc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-cyano-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]benzamide?
The InChIKey is OJSCYSXEOSQDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F6N3O3/c1-12(2)18-17(20(35-32-18)31-19(33)15-5-3-13(11-30)4-6-15)14-7-9-16(10-8-14)21(34,22(24,25)26)23(27,28)29/h3-10,12,34H,1-2H3,(H,31,33).
What are the key properties of 4-cyano-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]benzamide?
4-cyano-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]benzamide has a molecular weight of 497.40 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]benzamide is sourced from PubChem (CID 10207019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).