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

C22H22F3N3O3 — CID 69278739

IUPAC[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCc1ccc(C2=NOC3(CCN(OC(=O)Nc4ccc(C(F)(F)F)cc4)CC3)C2)cc1
InChIInChI=1S/C22H22F3N3O3/c1-15-2-4-16(5-3-15)19-14-21(31-27-19)10-12-28(13-11-21)30-20(29)26-18-8-6-17(7-9-18)22(23,24)25/h2-9H,10-14H2,1H3,(H,26,29)
InChIKeyORKRMLHVERLYAG-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.14
Rot. Bonds3

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

[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 69278739) 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-2-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID69278739
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCc1ccc(C2=NOC3(CCN(OC(=O)Nc4ccc(C(F)(F)F)cc4)CC3)C2)cc1
InChIInChI=1S/C22H22F3N3O3/c1-15-2-4-16(5-3-15)19-14-21(31-27-19)10-12-28(13-11-21)30-20(29)26-18-8-6-17(7-9-18)22(23,24)25/h2-9H,10-14H2,1H3,(H,26,29)
InChIKeyORKRMLHVERLYAG-UHFFFAOYSA-N
XLogP5.14
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate (CID 69278739) is [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate is Cc1ccc(C2=NOC3(CCN(OC(=O)Nc4ccc(C(F)(F)F)cc4)CC3)C2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is ORKRMLHVERLYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-15-2-4-16(5-3-15)19-14-21(31-27-19)10-12-28(13-11-21)30-20(29)26-18-8-6-17(7-9-18)22(23,24)25/h2-9H,10-14H2,1H3,(H,26,29).
What are the key properties of [3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate?
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 433.43 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 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-2-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 69278739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).