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

C25H28F3N3O2 — CID 91291220

IUPAC3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)ON2)cc1
InChIInChI=1S/C25H28F3N3O2/c1-23(2,3)18-9-7-17(8-10-18)21-16-24(33-30-21)11-13-31(14-12-24)22(32)29-20-6-4-5-19(15-20)25(26,27)28/h4-10,15-16,30H,11-14H2,1-3H3,(H,29,32)
InChIKeyOTOIYFBGDFXIDD-UHFFFAOYSA-N
MW459.51 g/mol
LogP5.95
Rot. Bonds2

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

3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 91291220) has the molecular formula C25H28F3N3O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID91291220
Molecular FormulaC25H28F3N3O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)ON2)cc1
InChIInChI=1S/C25H28F3N3O2/c1-23(2,3)18-9-7-17(8-10-18)21-16-24(33-30-21)11-13-31(14-12-24)22(32)29-20-6-4-5-19(15-20)25(26,27)28/h4-10,15-16,30H,11-14H2,1-3H3,(H,29,32)
InChIKeyOTOIYFBGDFXIDD-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-Benzyl-1-[1-(3,3-dimethylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696227
1-Benzyl-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696229
3-Butyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
CID 75237553
N-(4-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 57326390
1-[1-[(4-Methylphenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696215
N-(2,4-Difluorophenyl)-4-{[4-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide
CID 46087098
US11116757, No. A140
CID 126711361
(2R)-4,4-dimethyl-2-phenyl-2-(2,2,2-trifluoroethyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 134957426
(2R)-2-(2,2-difluoroethyl)-4,4-dimethyl-N,2-diphenylpyrrolidine-1-carboxamide
CID 146169848
1-({1-[(4-Methylphenyl)methyl]piperidin-4-YL}methyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 23609181
N-(2-Methylphenyl)-4-{[4-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide
CID 46087035
N-(3-Methylphenyl)-4-{[4-(trifluoromethyl)phenyl]methyl}piperidine-1-carboxamide
CID 46087036

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 91291220) is 3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is CC(C)(C)c1ccc(C2=CC3(CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)ON2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is OTOIYFBGDFXIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O2/c1-23(2,3)18-9-7-17(8-10-18)21-16-24(33-30-21)11-13-31(14-12-24)22(32)29-20-6-4-5-19(15-20)25(26,27)28/h4-10,15-16,30H,11-14H2,1-3H3,(H,29,32).
What are the key properties of 3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
3-(4-tert-butylphenyl)-N-[3-(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 3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 91291220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).