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

C21H20F3N3O2 — CID 90863698

IUPAC3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)16-7-4-8-17(13-16)25-19(28)27-11-9-20(10-12-27)14-18(26-29-20)15-5-2-1-3-6-15/h1-8,13-14,26H,9-12H2,(H,25,28)
InChIKeyHANOCVKIGQRTNR-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.65
Rot. Bonds2

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

3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 90863698) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID90863698
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)16-7-4-8-17(13-16)25-19(28)27-11-9-20(10-12-27)14-18(26-29-20)15-5-2-1-3-6-15/h1-8,13-14,26H,9-12H2,(H,25,28)
InChIKeyHANOCVKIGQRTNR-UHFFFAOYSA-N
XLogP4.65
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-1-(N-(3-trifluoromethylphenyl)carbamoyl)piperidine
CID 310447
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CID 3848011
4-benzyl-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 732316
1-(Piperidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 46881466
4-[1-methyl-6-(methylamino)-3,5-dinitro-1,4-dihydro-2-pyridinyl]-N-[3-(trifluoromethyl)phenyl]tetrahydro-1(2H)-pyrazinecarboxamide
CID 5157174
N-(1-benzyl-4-piperidinyl)-N'-(4-fluorophenyl)urea
CID 6465310
N-(1-benzyl-4-piperidinyl)-N'-(3-fluorophenyl)urea
CID 6471104
1-{3-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-propyl}-3-(3-trifluoromethyl-phenyl)-urea
CID 22393474
4-(2-ethylbutyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 23071977
1-(1-Acetylpiperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)urea
CID 24899016
1-(1-Propionylpiperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)urea
CID 49783428
1-Benzyl-1-[1-(3-methylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696222

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of 3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 90863698) is 3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for 3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for 3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)N1CCC2(C=C(c3ccccc3)NO2)CC1.
What is the InChIKey of 3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is HANOCVKIGQRTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)16-7-4-8-17(13-16)25-19(28)27-11-9-20(10-12-27)14-18(26-29-20)15-5-2-1-3-6-15/h1-8,13-14,26H,9-12H2,(H,25,28).
What are the key properties of 3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 403.40 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 90863698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).