N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide

C25H28F3N3O2 — CID 90958943

IUPACN-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1
InChIInChI=1S/C25H28F3N3O2/c1-23(2,3)18-8-10-20(11-9-18)29-22(32)31-14-12-24(13-15-31)16-21(30-33-24)17-4-6-19(7-5-17)25(26,27)28/h4-11,16,30H,12-15H2,1-3H3,(H,29,32)
InChIKeyHEIUOKUIACHASP-UHFFFAOYSA-N
MW459.51 g/mol
LogP5.95
Rot. Bonds2

About N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide

N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 90958943) has the molecular formula C25H28F3N3O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID90958943
Molecular FormulaC25H28F3N3O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC NameN-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1
InChIInChI=1S/C25H28F3N3O2/c1-23(2,3)18-8-10-20(11-9-18)29-22(32)31-14-12-24(13-15-31)16-21(30-33-24)17-4-6-19(7-5-17)25(26,27)28/h4-11,16,30H,12-15H2,1-3H3,(H,29,32)
InChIKeyHEIUOKUIACHASP-UHFFFAOYSA-N
XLogP5.95
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-tert-Butyl-phenyl)-2-(4-cyclohexyl-piperazin-1-yl)-ethyl]-3-(4-trifluoromethyl-phenyl)-urea
CID 44400978
4-o-Tolyl-piperidine-1-carboxylic acid (4-trifluoromethyl-phenyl)-amide
CID 11245391
N-(biphenyl-4-yl)-3-methyl-3-phenylpiperidine-1-carboxamide
CID 46883474
1-[3-[(4-Tert-butylphenyl)methylamino]propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 44395407
1-Benzyl-3-(4-tert-butylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711698
N-(4-methylphenyl)spiro[indene-1,4'-piperidine]-1'-carboxamide
CID 10403606
1-[3-(4-Benzyl-piperidin-1-yl)-propyl]-3-(4-trifluoromethyl-phenyl)-urea
CID 44295372
N-(4-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 57326390
3-Hydroxy-1-methyl-6-[4-[4-(trifluoromethyl)phenyl]anilino]pyrimidine-2,4-dione
CID 129905783
1-[2-(4-Methyl-piperazin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethyl]-3-p-tolyl-urea
CID 44401108
Tert-butyl 3-phenyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 127043137
4-[2-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 11316003

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 90958943) is N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is CC(C)(C)c1ccc(NC(=O)N2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is HEIUOKUIACHASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O2/c1-23(2,3)18-8-10-20(11-9-18)29-22(32)31-14-12-24(13-15-31)16-21(30-33-24)17-4-6-19(7-5-17)25(26,27)28/h4-11,16,30H,12-15H2,1-3H3,(H,29,32).
What are the key properties of N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 5.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 90958943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).