N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]hexanamide

C19H20F6N2O3 — CID 10138012

IUPACN-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]hexanamide
SMILESCCCCCC(=O)Nc1noc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H20F6N2O3/c1-3-4-5-6-14(28)26-16-15(11(2)30-27-16)12-7-9-13(10-8-12)17(29,18(20,21)22)19(23,24)25/h7-10,29H,3-6H2,1-2H3,(H,26,27,28)
InChIKeyXDNYVASFZXRZJI-UHFFFAOYSA-N
MW438.37 g/mol
LogP5.48
Rot. Bonds7

About N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]hexanamide

N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]hexanamide (PubChem CID 10138012) has the molecular formula C19H20F6N2O3 and a molecular weight of 438.37 g/mol. Its IUPAC name is N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]hexanamide.

Molecular Properties

Compound NameN-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]hexanamide
PubChem CID10138012
Molecular FormulaC19H20F6N2O3
Molecular Weight438.37 g/mol
Exact Mass438.14
IUPAC NameN-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]hexanamide
SMILESCCCCCC(=O)Nc1noc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H20F6N2O3/c1-3-4-5-6-14(28)26-16-15(11(2)30-27-16)12-7-9-13(10-8-12)17(29,18(20,21)22)19(23,24)25/h7-10,29H,3-6H2,1-2H3,(H,26,27,28)
InChIKeyXDNYVASFZXRZJI-UHFFFAOYSA-N
XLogP5.48
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.37
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]hexanamide?
The IUPAC name of N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]hexanamide (CID 10138012) is N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]hexanamide.
What is the SMILES notation for N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]hexanamide?
The canonical SMILES for N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]hexanamide is CCCCCC(=O)Nc1noc(C)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]hexanamide?
The InChIKey is XDNYVASFZXRZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N2O3/c1-3-4-5-6-14(28)26-16-15(11(2)30-27-16)12-7-9-13(10-8-12)17(29,18(20,21)22)19(23,24)25/h7-10,29H,3-6H2,1-2H3,(H,26,27,28).
What are the key properties of N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]hexanamide?
N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]hexanamide has a molecular weight of 438.37 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methyl-1,2-oxazol-3-yl]hexanamide is sourced from PubChem (CID 10138012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).