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

C22H22F3N3O2 — CID 11965224

IUPAC3-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
SMILESCc1ccc(C2=NOC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)C2)cc1
InChIInChI=1S/C22H22F3N3O2/c1-15-6-8-16(9-7-15)19-14-21(30-27-19)10-12-28(13-11-21)20(29)26-18-5-3-2-4-17(18)22(23,24)25/h2-9H,10-14H2,1H3,(H,26,29)
InChIKeyKDKATNUPXBLWJU-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.20
Rot. Bonds2

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

3-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (PubChem CID 11965224) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
PubChem CID11965224
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name3-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
SMILESCc1ccc(C2=NOC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)C2)cc1
InChIInChI=1S/C22H22F3N3O2/c1-15-6-8-16(9-7-15)19-14-21(30-27-19)10-12-28(13-11-21)20(29)26-18-5-3-2-4-17(18)22(23,24)25/h2-9H,10-14H2,1H3,(H,26,29)
InChIKeyKDKATNUPXBLWJU-UHFFFAOYSA-N
XLogP5.20
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The IUPAC name of 3-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (CID 11965224) is 3-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is Cc1ccc(C2=NOC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The InChIKey is KDKATNUPXBLWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-15-6-8-16(9-7-15)19-14-21(30-27-19)10-12-28(13-11-21)20(29)26-18-5-3-2-4-17(18)22(23,24)25/h2-9H,10-14H2,1H3,(H,26,29).
What are the key properties of 3-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
3-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is sourced from PubChem (CID 11965224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).