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

C21H18ClF3N2O2 — CID 134803050

IUPAC(4-chlorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
InChIInChI=1S/C21H18ClF3N2O2/c22-17-6-4-14(5-7-17)19(28)27-10-8-20(9-11-27)13-18(26-29-20)15-2-1-3-16(12-15)21(23,24)25/h1-7,12H,8-11,13H2
InChIKeyMWIHPHOYLOBQKR-UHFFFAOYSA-N
MW422.83 g/mol
LogP5.16
Rot. Bonds2

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

(4-chlorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone (PubChem CID 134803050) has the molecular formula C21H18ClF3N2O2 and a molecular weight of 422.83 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
PubChem CID134803050
Molecular FormulaC21H18ClF3N2O2
Molecular Weight422.83 g/mol
Exact Mass422.10
IUPAC Name(4-chlorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2
InChIInChI=1S/C21H18ClF3N2O2/c22-17-6-4-14(5-7-17)19(28)27-10-8-20(9-11-27)13-18(26-29-20)15-2-1-3-16(12-15)21(23,24)25/h1-7,12H,8-11,13H2
InChIKeyMWIHPHOYLOBQKR-UHFFFAOYSA-N
XLogP5.16
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.83
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone (CID 134803050) is (4-chlorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCC2(CC1)CC(c1cccc(C(F)(F)F)c1)=NO2.
What is the InChIKey of (4-chlorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
The InChIKey is MWIHPHOYLOBQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2/c22-17-6-4-14(5-7-17)19(28)27-10-8-20(9-11-27)13-18(26-29-20)15-2-1-3-16(12-15)21(23,24)25/h1-7,12H,8-11,13H2.
What are the key properties of (4-chlorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone?
(4-chlorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone has a molecular weight of 422.83 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]methanone is sourced from PubChem (CID 134803050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).