2-(4,6-dicyclopropylhepta-2,4,6-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide

C26H28F2N2O2 — CID 90808104

IUPAC2-(4,6-dicyclopropylhepta-2,4,6-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide
SMILESC=C(C=C(C=C(C)c1nc(C(=O)NC(C)c2cc(F)c(C)c(F)c2)co1)C1CC1)C1CC1
InChIInChI=1S/C26H28F2N2O2/c1-14(18-5-6-18)9-21(19-7-8-19)10-15(2)26-30-24(13-32-26)25(31)29-17(4)20-11-22(27)16(3)23(28)12-20/h9-13,17-19H,1,5-8H2,2-4H3,(H,29,31)
InChIKeyFWAHNNUKBDXIRA-UHFFFAOYSA-N
MW438.52 g/mol
LogP6.46
Rot. Bonds8

About 2-(4,6-dicyclopropylhepta-2,4,6-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide

2-(4,6-dicyclopropylhepta-2,4,6-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 90808104) has the molecular formula C26H28F2N2O2 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-(4,6-dicyclopropylhepta-2,4,6-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(4,6-dicyclopropylhepta-2,4,6-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide
PubChem CID90808104
Molecular FormulaC26H28F2N2O2
Molecular Weight438.52 g/mol
Exact Mass438.21
IUPAC Name2-(4,6-dicyclopropylhepta-2,4,6-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide
SMILESC=C(C=C(C=C(C)c1nc(C(=O)NC(C)c2cc(F)c(C)c(F)c2)co1)C1CC1)C1CC1
InChIInChI=1S/C26H28F2N2O2/c1-14(18-5-6-18)9-21(19-7-8-19)10-15(2)26-30-24(13-32-26)25(31)29-17(4)20-11-22(27)16(3)23(28)12-20/h9-13,17-19H,1,5-8H2,2-4H3,(H,29,31)
InChIKeyFWAHNNUKBDXIRA-UHFFFAOYSA-N
XLogP6.46
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dicyclopropylhepta-2,4,6-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(4,6-dicyclopropylhepta-2,4,6-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide (CID 90808104) is 2-(4,6-dicyclopropylhepta-2,4,6-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(4,6-dicyclopropylhepta-2,4,6-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(4,6-dicyclopropylhepta-2,4,6-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide is C=C(C=C(C=C(C)c1nc(C(=O)NC(C)c2cc(F)c(C)c(F)c2)co1)C1CC1)C1CC1.
What is the InChIKey of 2-(4,6-dicyclopropylhepta-2,4,6-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is FWAHNNUKBDXIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O2/c1-14(18-5-6-18)9-21(19-7-8-19)10-15(2)26-30-24(13-32-26)25(31)29-17(4)20-11-22(27)16(3)23(28)12-20/h9-13,17-19H,1,5-8H2,2-4H3,(H,29,31).
What are the key properties of 2-(4,6-dicyclopropylhepta-2,4,6-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide?
2-(4,6-dicyclopropylhepta-2,4,6-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 438.52 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dicyclopropylhepta-2,4,6-trien-2-yl)-N-[1-(3,5-difluoro-4-methylphenyl)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 90808104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).