N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide

C21H19ClF3N3O2 — CID 90810969

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1C(F)(F)F)N1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C21H19ClF3N3O2/c22-15-6-7-17(16(12-15)21(23,24)25)26-19(29)28-10-8-20(9-11-28)13-18(27-30-20)14-4-2-1-3-5-14/h1-7,12-13,27H,8-11H2,(H,26,29)
InChIKeyWJHZZDCAYRSGDJ-UHFFFAOYSA-N
MW437.85 g/mol
LogP5.30
Rot. Bonds2

About N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 90810969) has the molecular formula C21H19ClF3N3O2 and a molecular weight of 437.85 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID90810969
Molecular FormulaC21H19ClF3N3O2
Molecular Weight437.85 g/mol
Exact Mass437.11
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1C(F)(F)F)N1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C21H19ClF3N3O2/c22-15-6-7-17(16(12-15)21(23,24)25)26-19(29)28-10-8-20(9-11-28)13-18(27-30-20)14-4-2-1-3-5-14/h1-7,12-13,27H,8-11H2,(H,26,29)
InChIKeyWJHZZDCAYRSGDJ-UHFFFAOYSA-N
XLogP5.30
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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US11116757, No. A49
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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 90810969) is N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is O=C(Nc1ccc(Cl)cc1C(F)(F)F)N1CCC2(C=C(c3ccccc3)NO2)CC1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is WJHZZDCAYRSGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2/c22-15-6-7-17(16(12-15)21(23,24)25)26-19(29)28-10-8-20(9-11-28)13-18(27-30-20)14-4-2-1-3-5-14/h1-7,12-13,27H,8-11H2,(H,26,29).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 437.85 g/mol, XLogP of 5.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 90810969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).