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

C22H21F3N2O2 — CID 134791614

IUPAC(4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)CC(c2cccc(C(F)(F)F)c2)=NO3)cc1
InChIInChI=1S/C22H21F3N2O2/c1-15-5-7-16(8-6-15)20(28)27-11-9-21(10-12-27)14-19(26-29-21)17-3-2-4-18(13-17)22(23,24)25/h2-8,13H,9-12,14H2,1H3
InChIKeyRKZIXUSTMDEXNW-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.81
Rot. Bonds2

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

(4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone (PubChem CID 134791614) 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-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
PubChem CID134791614
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name(4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)CC(c2cccc(C(F)(F)F)c2)=NO3)cc1
InChIInChI=1S/C22H21F3N2O2/c1-15-5-7-16(8-6-15)20(28)27-11-9-21(10-12-27)14-19(26-29-21)17-3-2-4-18(13-17)22(23,24)25/h2-8,13H,9-12,14H2,1H3
InChIKeyRKZIXUSTMDEXNW-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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Related Compounds

1,3-benzodioxol-5-yl-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
CID 134795239
1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 69279350
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950720
8-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 134795105
2,2-diphenyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)propan-1-one
CID 69279340
[4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42666881
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69323012
[3-(4-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134790637
3-(4-tert-butylphenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69317695
3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid
CID 69317469
3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69318732
1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2,2-diphenylpropan-1-one
CID 69279831

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
The IUPAC name of (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone (CID 134791614) is (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone is Cc1ccc(C(=O)N2CCC3(CC2)CC(c2cccc(C(F)(F)F)c2)=NO3)cc1.
What is the InChIKey of (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
The InChIKey is RKZIXUSTMDEXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-15-5-7-16(8-6-15)20(28)27-11-9-21(10-12-27)14-19(26-29-21)17-3-2-4-18(13-17)22(23,24)25/h2-8,13H,9-12,14H2,1H3.
What are the key properties of (4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
(4-methylphenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-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-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone is sourced from PubChem (CID 134791614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).