N-(4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H21F3N2O2 — CID 16681870

IUPACN-(4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCCCc1ccccc1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1
InChIInChI=1S/C21H21F3N2O2/c22-21(23,24)17-11-9-16(10-12-17)18-14-19(28-26-18)20(27)25-13-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-12,19H,4-5,8,13-14H2,(H,25,27)
InChIKeyCMBJSUIBGGTGAZ-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.34
Rot. Bonds7

About N-(4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

N-(4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 16681870) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is N-(4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID16681870
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC NameN-(4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCCCc1ccccc1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1
InChIInChI=1S/C21H21F3N2O2/c22-21(23,24)17-11-9-16(10-12-17)18-14-19(28-26-18)20(27)25-13-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-12,19H,4-5,8,13-14H2,(H,25,27)
InChIKeyCMBJSUIBGGTGAZ-UHFFFAOYSA-N
XLogP4.34
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 16681870) is N-(4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCCCCc1ccccc1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1.
What is the InChIKey of N-(4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is CMBJSUIBGGTGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c22-21(23,24)17-11-9-16(10-12-17)18-14-19(28-26-18)20(27)25-13-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-12,19H,4-5,8,13-14H2,(H,25,27).
What are the key properties of N-(4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-(4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 390.41 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutyl)-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 16681870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).