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

C21H19F4N3O2 — CID 90810307

IUPACN-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C21H19F4N3O2/c22-16-2-1-3-17(12-16)26-19(29)28-10-8-20(9-11-28)13-18(27-30-20)14-4-6-15(7-5-14)21(23,24)25/h1-7,12-13,27H,8-11H2,(H,26,29)
InChIKeyKOFAIFZNZTWFME-UHFFFAOYSA-N
MW421.39 g/mol
LogP4.79
Rot. Bonds2

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

N-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 90810307) has the molecular formula C21H19F4N3O2 and a molecular weight of 421.39 g/mol. Its IUPAC name is N-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID90810307
Molecular FormulaC21H19F4N3O2
Molecular Weight421.39 g/mol
Exact Mass421.14
IUPAC NameN-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1
InChIInChI=1S/C21H19F4N3O2/c22-16-2-1-3-17(12-16)26-19(29)28-10-8-20(9-11-28)13-18(27-30-20)14-4-6-15(7-5-14)21(23,24)25/h1-7,12-13,27H,8-11H2,(H,26,29)
InChIKeyKOFAIFZNZTWFME-UHFFFAOYSA-N
XLogP4.79
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 732316
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N-(1-benzyl-4-piperidinyl)-N'-(3-fluorophenyl)urea
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1-Benzyl-3-(3,4-difluorophenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
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1-Benzyl-1-(1-butylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
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CID 126711316
1-Benzyl-1-(1-butylpiperidin-4-yl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 90810307) is N-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is O=C(Nc1cccc(F)c1)N1CCC2(C=C(c3ccc(C(F)(F)F)cc3)NO2)CC1.
What is the InChIKey of N-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is KOFAIFZNZTWFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O2/c22-16-2-1-3-17(12-16)26-19(29)28-10-8-20(9-11-28)13-18(27-30-20)14-4-6-15(7-5-14)21(23,24)25/h1-7,12-13,27H,8-11H2,(H,26,29).
What are the key properties of N-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
N-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 421.39 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 90810307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).