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

C23H24F3N3O2 — CID 90890073

IUPACN-(4-ethylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCCc1ccc(NC(=O)N2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1
InChIInChI=1S/C23H24F3N3O2/c1-2-16-3-9-19(10-4-16)27-21(30)29-13-11-22(12-14-29)15-20(28-31-22)17-5-7-18(8-6-17)23(24,25)26/h3-10,15,28H,2,11-14H2,1H3,(H,27,30)
InChIKeyPWPTVVRYHJHECJ-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.21
Rot. Bonds3

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

N-(4-ethylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 90890073) has the molecular formula C23H24F3N3O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is N-(4-ethylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID90890073
Molecular FormulaC23H24F3N3O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC NameN-(4-ethylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCCc1ccc(NC(=O)N2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1
InChIInChI=1S/C23H24F3N3O2/c1-2-16-3-9-19(10-4-16)27-21(30)29-13-11-22(12-14-29)15-20(28-31-22)17-5-7-18(8-6-17)23(24,25)26/h3-10,15,28H,2,11-14H2,1H3,(H,27,30)
InChIKeyPWPTVVRYHJHECJ-UHFFFAOYSA-N
XLogP5.21
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
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4-o-Tolyl-piperidine-1-carboxylic acid (4-trifluoromethyl-phenyl)-amide
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1-(1-Ethylpiperidin-4-yl)-3-(3-fluoro-4-methylphenyl)-1-[(4-fluorophenyl)methyl]urea
CID 16020961
N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 17184691
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethyl]-3-p-tolyl-urea
CID 44400953
Serine Hydrolase Inhibitor-4
CID 2796167
N-(2-fluorophenyl)-N'-{[1-(4-methylbenzyl)piperidin-4-yl]methyl}urea
CID 16014635
1-[3-(4-Benzyl-piperidin-1-yl)-propyl]-3-(4-trifluoromethyl-phenyl)-urea
CID 44295372
N-(4-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 57326390
3-Hydroxy-1-methyl-6-[4-[4-(trifluoromethyl)phenyl]anilino]pyrimidine-2,4-dione
CID 129905783
1-[2-(4-Methyl-piperazin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethyl]-3-p-tolyl-urea
CID 44401108

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of N-(4-ethylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 90890073) is N-(4-ethylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for N-(4-ethylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for N-(4-ethylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is CCc1ccc(NC(=O)N2CCC3(C=C(c4ccc(C(F)(F)F)cc4)NO3)CC2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is PWPTVVRYHJHECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O2/c1-2-16-3-9-19(10-4-16)27-21(30)29-13-11-22(12-14-29)15-20(28-31-22)17-5-7-18(8-6-17)23(24,25)26/h3-10,15,28H,2,11-14H2,1H3,(H,27,30).
What are the key properties of N-(4-ethylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
N-(4-ethylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 431.46 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 90890073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).