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

C22H22F3N3O3 — CID 90995971

IUPAC[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
SMILESCc1ccc(C2=CC3(CCN(OC(=O)Nc4ccccc4C(F)(F)F)CC3)ON2)cc1
InChIInChI=1S/C22H22F3N3O3/c1-15-6-8-16(9-7-15)19-14-21(31-27-19)10-12-28(13-11-21)30-20(29)26-18-5-3-2-4-17(18)22(23,24)25/h2-9,14,27H,10-13H2,1H3,(H,26,29)
InChIKeyDOKMLEFOTMABER-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.89
Rot. Bonds3

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

[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate (PubChem CID 90995971) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
PubChem CID90995971
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
SMILESCc1ccc(C2=CC3(CCN(OC(=O)Nc4ccccc4C(F)(F)F)CC3)ON2)cc1
InChIInChI=1S/C22H22F3N3O3/c1-15-6-8-16(9-7-15)19-14-21(31-27-19)10-12-28(13-11-21)30-20(29)26-18-5-3-2-4-17(18)22(23,24)25/h2-9,14,27H,10-13H2,1H3,(H,26,29)
InChIKeyDOKMLEFOTMABER-UHFFFAOYSA-N
XLogP4.89
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluorophenyl)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]ethyl]-3H-1,3-oxazol-2-one
CID 3078361
ethyl N-[2-[[6-ethyl-2-oxo-6-(trifluoromethyl)-1,3-oxazinan-3-yl]methyl]phenyl]carbamate
CID 56926505
tert-butyl N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]carbamate
CID 67186601
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(3-methylphenyl)carbamate
CID 69278536
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate
CID 69278739
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-fluorophenyl)carbamate
CID 69278756
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl) N-[2-(trifluoromethyl)phenyl]carbamate
CID 69278768
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-fluorophenyl)carbamate
CID 69278785
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(4-ethylphenyl)carbamate
CID 69278791
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
CID 69278793
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-propylphenyl)carbamate
CID 69278800
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-(2-fluorophenyl)carbamate
CID 69278819

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate (CID 90995971) is [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate is Cc1ccc(C2=CC3(CCN(OC(=O)Nc4ccccc4C(F)(F)F)CC3)ON2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate?
The InChIKey is DOKMLEFOTMABER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-15-6-8-16(9-7-15)19-14-21(31-27-19)10-12-28(13-11-21)30-20(29)26-18-5-3-2-4-17(18)22(23,24)25/h2-9,14,27H,10-13H2,1H3,(H,26,29).
What are the key properties of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate?
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate has a molecular weight of 433.43 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 90995971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).