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

C21H26F3N3O3 — CID 73212943

IUPAC9-(2-cyclopropylacetyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESO=C(CC1CC1)N1CCC2(CC1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CCO2
InChIInChI=1S/C21H26F3N3O3/c22-21(23,24)16-3-5-17(6-4-16)25-19(29)27-11-12-30-20(14-27)7-9-26(10-8-20)18(28)13-15-1-2-15/h3-6,15H,1-2,7-14H2,(H,25,29)
InChIKeyMJSPEDAFJRQTOS-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.73
Rot. Bonds3

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

9-(2-cyclopropylacetyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (PubChem CID 73212943) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 9-(2-cyclopropylacetyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound Name9-(2-cyclopropylacetyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
PubChem CID73212943
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Name9-(2-cyclopropylacetyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESO=C(CC1CC1)N1CCC2(CC1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CCO2
InChIInChI=1S/C21H26F3N3O3/c22-21(23,24)16-3-5-17(6-4-16)25-19(29)27-11-12-30-20(14-27)7-9-26(10-8-20)18(28)13-15-1-2-15/h3-6,15H,1-2,7-14H2,(H,25,29)
InChIKeyMJSPEDAFJRQTOS-UHFFFAOYSA-N
XLogP3.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-(2-cyclopropylacetyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide with MolForge

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Related Compounds

1-[1-(3-Methyl-butyryl)-piperidin-4-yl]-3-(4-trifluoromethyl-phenyl)-urea
CID 24899522
1-(1-Cyclopropanecarbonylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 45889074
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
1-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]urea
CID 118409175
1-(3-(Morpholine-4-carbonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24945519
1-(4-(Morpholine-4-carbonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24945521
9-(4-cyanobenzoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
CID 71679345
9-benzoyl-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
CID 73212855
9-(2,2-dimethylpropanoyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
CID 73212942
1-[1-(Oxane-4-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118409072
1-[1-(Oxolane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118409074

Frequently Asked Questions

What is the IUPAC name of 9-(2-cyclopropylacetyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of 9-(2-cyclopropylacetyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (CID 73212943) is 9-(2-cyclopropylacetyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for 9-(2-cyclopropylacetyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for 9-(2-cyclopropylacetyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is O=C(CC1CC1)N1CCC2(CC1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CCO2.
What is the InChIKey of 9-(2-cyclopropylacetyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The InChIKey is MJSPEDAFJRQTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3/c22-21(23,24)16-3-5-17(6-4-16)25-19(29)27-11-12-30-20(14-27)7-9-26(10-8-20)18(28)13-15-1-2-15/h3-6,15H,1-2,7-14H2,(H,25,29).
What are the key properties of 9-(2-cyclopropylacetyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
9-(2-cyclopropylacetyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide has a molecular weight of 425.45 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-cyclopropylacetyl)-N-[4-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 73212943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).