3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

C20H18F6N2O3 — CID 164883897

IUPAC3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILESCN1C(=O)C(CCNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)COC12C=CC(=O)C=C2
InChIInChI=1S/C20H18F6N2O3/c1-28-17(30)12(11-31-18(28)5-2-16(29)3-6-18)4-7-27-15-9-13(19(21,22)23)8-14(10-15)20(24,25)26/h2-3,5-6,8-10,12,27H,4,7,11H2,1H3
InChIKeyBGCJUIWFYRCLFU-UHFFFAOYSA-N
MW448.36 g/mol
LogP4.02
Rot. Bonds4

About 3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione (PubChem CID 164883897) has the molecular formula C20H18F6N2O3 and a molecular weight of 448.36 g/mol. Its IUPAC name is 3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione.

Molecular Properties

Compound Name3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
PubChem CID164883897
Molecular FormulaC20H18F6N2O3
Molecular Weight448.36 g/mol
Exact Mass448.12
IUPAC Name3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILESCN1C(=O)C(CCNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)COC12C=CC(=O)C=C2
InChIInChI=1S/C20H18F6N2O3/c1-28-17(30)12(11-31-18(28)5-2-16(29)3-6-18)4-7-27-15-9-13(19(21,22)23)8-14(10-15)20(24,25)26/h2-3,5-6,8-10,12,27H,4,7,11H2,1H3
InChIKeyBGCJUIWFYRCLFU-UHFFFAOYSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The IUPAC name of 3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione (CID 164883897) is 3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione.
What is the SMILES notation for 3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The canonical SMILES for 3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione is CN1C(=O)C(CCNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)COC12C=CC(=O)C=C2.
What is the InChIKey of 3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
The InChIKey is BGCJUIWFYRCLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O3/c1-28-17(30)12(11-31-18(28)5-2-16(29)3-6-18)4-7-27-15-9-13(19(21,22)23)8-14(10-15)20(24,25)26/h2-3,5-6,8-10,12,27H,4,7,11H2,1H3.
What are the key properties of 3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione?
3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione has a molecular weight of 448.36 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,5-bis(trifluoromethyl)anilino]ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione is sourced from PubChem (CID 164883897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).