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

C21H18F4N2O2 — CID 134803947

IUPAC(2-fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
SMILESO=C(c1ccccc1F)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
InChIInChI=1S/C21H18F4N2O2/c22-17-7-2-1-6-16(17)19(28)27-10-8-20(9-11-27)13-18(26-29-20)14-4-3-5-15(12-14)21(23,24)25/h1-7,12H,8-11,13H2
InChIKeyYXLUWXTVXKWSCN-UHFFFAOYSA-N
MW406.38 g/mol
LogP4.64
Rot. Bonds2

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

(2-fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone (PubChem CID 134803947) has the molecular formula C21H18F4N2O2 and a molecular weight of 406.38 g/mol. Its IUPAC name is (2-fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
PubChem CID134803947
Molecular FormulaC21H18F4N2O2
Molecular Weight406.38 g/mol
Exact Mass406.13
IUPAC Name(2-fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
SMILESO=C(c1ccccc1F)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
InChIInChI=1S/C21H18F4N2O2/c22-17-7-2-1-6-16(17)19(28)27-10-8-20(9-11-27)13-18(26-29-20)14-4-3-5-15(12-14)21(23,24)25/h1-7,12H,8-11,13H2
InChIKeyYXLUWXTVXKWSCN-UHFFFAOYSA-N
XLogP4.64
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone (CID 134803947) is (2-fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone is O=C(c1ccccc1F)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2.
What is the InChIKey of (2-fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
The InChIKey is YXLUWXTVXKWSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O2/c22-17-7-2-1-6-16(17)19(28)27-10-8-20(9-11-27)13-18(26-29-20)14-4-3-5-15(12-14)21(23,24)25/h1-7,12H,8-11,13H2.
What are the key properties of (2-fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
(2-fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone has a molecular weight of 406.38 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone is sourced from PubChem (CID 134803947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).