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

C25H28F3N3O3 — CID 91242937

IUPAC[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(OC(=O)Nc4ccc(C(F)(F)F)cc4)CC3)ON2)cc1
InChIInChI=1S/C25H28F3N3O3/c1-23(2,3)18-6-4-17(5-7-18)21-16-24(34-30-21)12-14-31(15-13-24)33-22(32)29-20-10-8-19(9-11-20)25(26,27)28/h4-11,16,30H,12-15H2,1-3H3,(H,29,32)
InChIKeyWNGIEAHLCDVREQ-UHFFFAOYSA-N
MW475.51 g/mol
LogP5.88
Rot. Bonds3

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

[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 91242937) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID91242937
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(OC(=O)Nc4ccc(C(F)(F)F)cc4)CC3)ON2)cc1
InChIInChI=1S/C25H28F3N3O3/c1-23(2,3)18-6-4-17(5-7-18)21-16-24(34-30-21)12-14-31(15-13-24)33-22(32)29-20-10-8-19(9-11-20)25(26,27)28/h4-11,16,30H,12-15H2,1-3H3,(H,29,32)
InChIKeyWNGIEAHLCDVREQ-UHFFFAOYSA-N
XLogP5.88
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-tert-butylphenyl)carbamate
CID 91489585
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-phenylphenyl)carbamate
CID 91408960
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate
CID 90792770
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-bromophenyl)carbamate
CID 90713478
3-(4-tert-butylphenyl)-N-(4-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90799149
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-phenylethyl)carbamate
CID 90836111
3-(4-tert-butylphenyl)-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91269076
3-(4-tert-butylphenyl)-N-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91597306
N-(4-tert-butylphenyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91553063
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(3-chlorophenyl)carbamate
CID 90913185
3-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90818592
N-(2-propylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91098319

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate (CID 91242937) is [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate is CC(C)(C)c1ccc(C2=CC3(CCN(OC(=O)Nc4ccc(C(F)(F)F)cc4)CC3)ON2)cc1.
What is the InChIKey of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is WNGIEAHLCDVREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-23(2,3)18-6-4-17(5-7-18)21-16-24(34-30-21)12-14-31(15-13-24)33-22(32)29-20-10-8-19(9-11-20)25(26,27)28/h4-11,16,30H,12-15H2,1-3H3,(H,29,32).
What are the key properties of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate?
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 475.51 g/mol, XLogP of 5.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 91242937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).