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

C22H20F6N2O2 — CID 16682017

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-N-(4-phenylbutyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCCCc1ccccc1)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NO1
InChIInChI=1S/C22H20F6N2O2/c23-21(24,25)16-10-15(11-17(12-16)22(26,27)28)18-13-19(32-30-18)20(31)29-9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,10-12,19H,4-5,8-9,13H2,(H,29,31)
InChIKeySCIDQPDXTAHHPD-UHFFFAOYSA-N
MW458.40 g/mol
LogP5.36
Rot. Bonds7

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

3-[3,5-bis(trifluoromethyl)phenyl]-N-(4-phenylbutyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 16682017) has the molecular formula C22H20F6N2O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-N-(4-phenylbutyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-N-(4-phenylbutyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID16682017
Molecular FormulaC22H20F6N2O2
Molecular Weight458.40 g/mol
Exact Mass458.14
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-N-(4-phenylbutyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCCCc1ccccc1)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NO1
InChIInChI=1S/C22H20F6N2O2/c23-21(24,25)16-10-15(11-17(12-16)22(26,27)28)18-13-19(32-30-18)20(31)29-9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,10-12,19H,4-5,8-9,13H2,(H,29,31)
InChIKeySCIDQPDXTAHHPD-UHFFFAOYSA-N
XLogP5.36
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 55.36
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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Related Compounds

1-{[3-(4-Fluorophenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}-2-methylpiperidine
CID 3238468
1-{[3-(4-Fluorophenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}-2,6-dimethylpiperidine
CID 3236925
1-{[3-(4-Fluorophenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}piperidine
CID 3241252
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 11958545
N-butyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16681849
3-(3-fluorophenyl)-N-(4-phenylbutyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16681858
3-[2-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16681875
N-(4-phenylbutyl)-3-[2-(trifluoromethyl)phenyl]-2-isoxazoline-5-carboxamide
CID 16681885
N-[(4-methylphenyl)methyl]-3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16681935
3-(3-fluorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16681946
3-[4-(trifluoromethyl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydroisoxazole-5-carboxamide
CID 16681990
3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16681992

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(4-phenylbutyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(4-phenylbutyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 16682017) is 3-[3,5-bis(trifluoromethyl)phenyl]-N-(4-phenylbutyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(4-phenylbutyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(4-phenylbutyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCCCCc1ccccc1)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NO1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(4-phenylbutyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is SCIDQPDXTAHHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N2O2/c23-21(24,25)16-10-15(11-17(12-16)22(26,27)28)18-13-19(32-30-18)20(31)29-9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,10-12,19H,4-5,8-9,13H2,(H,29,31).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(4-phenylbutyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-[3,5-bis(trifluoromethyl)phenyl]-N-(4-phenylbutyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(4-phenylbutyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 16682017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).