(4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone

C21H19F3N2O2 — CID 134789664

IUPAC(4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone
SMILESCc1ccc(C(=O)N2CCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1
InChIInChI=1S/C21H19F3N2O2/c1-14-5-7-15(8-6-14)19(27)26-10-9-20(13-26)12-18(25-28-20)16-3-2-4-17(11-16)21(22,23)24/h2-8,11H,9-10,12-13H2,1H3
InChIKeyFJGAIPLSEHHUAI-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.42
Rot. Bonds2

About (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone

(4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone (PubChem CID 134789664) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone
PubChem CID134789664
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Name(4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone
SMILESCc1ccc(C(=O)N2CCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1
InChIInChI=1S/C21H19F3N2O2/c1-14-5-7-15(8-6-14)19(27)26-10-9-20(13-26)12-18(25-28-20)16-3-2-4-17(11-16)21(22,23)24/h2-8,11H,9-10,12-13H2,1H3
InChIKeyFJGAIPLSEHHUAI-UHFFFAOYSA-N
XLogP4.42
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Phenyl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone
CID 134788212
2-Phenyl-1-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]ethanone
CID 134789218
(4-Tert-butylphenyl)-[3-(2-fluorophenyl)-7-propan-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone
CID 46904984
(4-Tert-butylphenyl)-[7-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone
CID 46904986
(4-Methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134791614
[4-(Trifluoromethyl)phenyl]-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134793533
(2-Methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134800960
(2-Fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134803947
2-fluoro-N-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 24715344
N-ethyl-2-fluoro-N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 46137884
N-methyl-7-(3-methylbenzoyl)-N-propan-2-yl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 118739504
(2-Fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone
CID 134788460

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone?
The IUPAC name of (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone (CID 134789664) is (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone is Cc1ccc(C(=O)N2CCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1.
What is the InChIKey of (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone?
The InChIKey is FJGAIPLSEHHUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c1-14-5-7-15(8-6-14)19(27)26-10-9-20(13-26)12-18(25-28-20)16-3-2-4-17(11-16)21(22,23)24/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone?
(4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone has a molecular weight of 388.39 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]methanone is sourced from PubChem (CID 134789664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).