(4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone

C22H21F3N2O2 — CID 134791570

IUPAC(4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone
SMILESCc1ccc(C(=O)N2CCCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1
InChIInChI=1S/C22H21F3N2O2/c1-15-6-8-16(9-7-15)20(28)27-11-3-10-21(14-27)13-19(26-29-21)17-4-2-5-18(12-17)22(23,24)25/h2,4-9,12H,3,10-11,13-14H2,1H3
InChIKeyUCIULPWVHODMFK-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.81
Rot. Bonds2

About (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone

(4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone (PubChem CID 134791570) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone
PubChem CID134791570
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name(4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone
SMILESCc1ccc(C(=O)N2CCCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1
InChIInChI=1S/C22H21F3N2O2/c1-15-6-8-16(9-7-15)20(28)27-11-3-10-21(14-27)13-19(26-29-21)17-4-2-5-18(12-17)22(23,24)25/h2,4-9,12H,3,10-11,13-14H2,1H3
InChIKeyUCIULPWVHODMFK-UHFFFAOYSA-N
XLogP4.81
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone?
The IUPAC name of (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone (CID 134791570) is (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone is Cc1ccc(C(=O)N2CCCC3(CC(c4cccc(C(F)(F)F)c4)=NO3)C2)cc1.
What is the InChIKey of (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone?
The InChIKey is UCIULPWVHODMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-15-6-8-16(9-7-15)20(28)27-11-3-10-21(14-27)13-19(26-29-21)17-4-2-5-18(12-17)22(23,24)25/h2,4-9,12H,3,10-11,13-14H2,1H3.
What are the key properties of (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone?
(4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone has a molecular weight of 402.42 g/mol, XLogP of 4.81, 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-2,9-diazaspiro[4.5]dec-2-en-9-yl]methanone is sourced from PubChem (CID 134791570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).