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

C21H19ClF3N3O2 — CID 91345361

IUPAC3-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C21H19ClF3N3O2/c22-15-7-5-14(6-8-15)18-13-20(30-27-18)9-11-28(12-10-20)19(29)26-17-4-2-1-3-16(17)21(23,24)25/h1-8,13,27H,9-12H2,(H,26,29)
InChIKeyPSWPCTNMSJCNGI-UHFFFAOYSA-N
MW437.85 g/mol
LogP5.30
Rot. Bonds2

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

3-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 91345361) has the molecular formula C21H19ClF3N3O2 and a molecular weight of 437.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID91345361
Molecular FormulaC21H19ClF3N3O2
Molecular Weight437.85 g/mol
Exact Mass437.11
IUPAC Name3-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C21H19ClF3N3O2/c22-15-7-5-14(6-8-15)18-13-20(30-27-18)9-11-28(12-10-20)19(29)26-17-4-2-1-3-16(17)21(23,24)25/h1-8,13,27H,9-12H2,(H,26,29)
InChIKeyPSWPCTNMSJCNGI-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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N-(4-chlorobenzyl)-N'-phenyl-N-(3,3,3-trifluoro-2-hydroxypropyl)urea
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4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
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1-Benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 91345361) is 3-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is O=C(Nc1ccccc1C(F)(F)F)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is PSWPCTNMSJCNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2/c22-15-7-5-14(6-8-15)18-13-20(30-27-18)9-11-28(12-10-20)19(29)26-17-4-2-1-3-16(17)21(23,24)25/h1-8,13,27H,9-12H2,(H,26,29).
What are the key properties of 3-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
3-(4-chlorophenyl)-N-[2-(trifluoromethyl)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 3-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 91345361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).