N-heptan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide

C14H20F6N2O3 — CID 10270978

IUPACN-heptan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCCCCCC(C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C14H20F6N2O3/c1-3-4-5-6-8(2)21-11(23)9-7-10(25-22-9)12(24,13(15,16)17)14(18,19)20/h8,10,24H,3-7H2,1-2H3,(H,21,23)
InChIKeyJIKHYYKSXSXRDY-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.07
Rot. Bonds7

About N-heptan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide

N-heptan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 10270978) has the molecular formula C14H20F6N2O3 and a molecular weight of 378.31 g/mol. Its IUPAC name is N-heptan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-heptan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID10270978
Molecular FormulaC14H20F6N2O3
Molecular Weight378.31 g/mol
Exact Mass378.14
IUPAC NameN-heptan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCCCCCC(C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C14H20F6N2O3/c1-3-4-5-6-8(2)21-11(23)9-7-10(25-22-9)12(24,13(15,16)17)14(18,19)20/h8,10,24H,3-7H2,1-2H3,(H,21,23)
InChIKeyJIKHYYKSXSXRDY-UHFFFAOYSA-N
XLogP3.07
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.07
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-heptan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of N-heptan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 10270978) is N-heptan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-heptan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-heptan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide is CCCCCC(C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of N-heptan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is JIKHYYKSXSXRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6N2O3/c1-3-4-5-6-8(2)21-11(23)9-7-10(25-22-9)12(24,13(15,16)17)14(18,19)20/h8,10,24H,3-7H2,1-2H3,(H,21,23).
What are the key properties of N-heptan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide?
N-heptan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 378.31 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 10270978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).