9-(2,2-dimethylpropanoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide

C21H28F3N3O3 — CID 73212942

IUPAC9-(2,2-dimethylpropanoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESCC(C)(C)C(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CCO2
InChIInChI=1S/C21H28F3N3O3/c1-19(2,3)17(28)26-10-8-20(9-11-26)14-27(12-13-30-20)18(29)25-16-6-4-15(5-7-16)21(22,23)24/h4-7H,8-14H2,1-3H3,(H,25,29)
InChIKeyQREFQTAYYYVYBN-UHFFFAOYSA-N
MW427.47 g/mol
LogP3.98
Rot. Bonds1

About 9-(2,2-dimethylpropanoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide

9-(2,2-dimethylpropanoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (PubChem CID 73212942) has the molecular formula C21H28F3N3O3 and a molecular weight of 427.47 g/mol. Its IUPAC name is 9-(2,2-dimethylpropanoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound Name9-(2,2-dimethylpropanoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
PubChem CID73212942
Molecular FormulaC21H28F3N3O3
Molecular Weight427.47 g/mol
Exact Mass427.21
IUPAC Name9-(2,2-dimethylpropanoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESCC(C)(C)C(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CCO2
InChIInChI=1S/C21H28F3N3O3/c1-19(2,3)17(28)26-10-8-20(9-11-26)14-27(12-13-30-20)18(29)25-16-6-4-15(5-7-16)21(22,23)24/h4-7H,8-14H2,1-3H3,(H,25,29)
InChIKeyQREFQTAYYYVYBN-UHFFFAOYSA-N
XLogP3.98
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-Methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24898133
4-Morpholinecarboxamide, N,N'-(methylenedi-4,1-phenylene)bis-
CID 116583
N-[4-(propan-2-yl)phenyl]morpholine-4-carboxamide
CID 669753
1-[1-(3-Methyl-butyryl)-piperidin-4-yl]-3-(4-trifluoromethyl-phenyl)-urea
CID 24899522
1-(1-Propionylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 49783427
1-(1-(3,3,3-Trifluoropropionyl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 56971637
1-(1-(2-Methylbutyryl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 56971639
1-[4-(Trifluoromethyl)phenyl]-3-[1-[(S)-2-methylbutyryl]-4-piperidinyl]urea
CID 71680510
9-(2-acetamidobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
CID 73212859
1-[3-Fluoro-4-(trifluoromethyl)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 118409168
N-(4-((morpholin-4-yl)methyl)phenyl)acetamide
CID 783020
4-(N-(P-Tolyl)carbamoyl)morpholine
CID 790704

Frequently Asked Questions

What is the IUPAC name of 9-(2,2-dimethylpropanoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of 9-(2,2-dimethylpropanoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (CID 73212942) is 9-(2,2-dimethylpropanoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for 9-(2,2-dimethylpropanoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for 9-(2,2-dimethylpropanoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is CC(C)(C)C(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CCO2.
What is the InChIKey of 9-(2,2-dimethylpropanoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The InChIKey is QREFQTAYYYVYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O3/c1-19(2,3)17(28)26-10-8-20(9-11-26)14-27(12-13-30-20)18(29)25-16-6-4-15(5-7-16)21(22,23)24/h4-7H,8-14H2,1-3H3,(H,25,29).
What are the key properties of 9-(2,2-dimethylpropanoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
9-(2,2-dimethylpropanoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide has a molecular weight of 427.47 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-dimethylpropanoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 73212942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).