1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-(7-methyl-3-oxo-2,7-diazaspiro[4.5]decan-9-yl)urea;ethane

C23H32F4N4O3 — CID 171091888

IUPAC1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-(7-methyl-3-oxo-2,7-diazaspiro[4.5]decan-9-yl)urea;ethane
SMILESCC.CN1CC(N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)CC2(CNC(=O)C2)C1
InChIInChI=1S/C21H26F4N4O3.C2H6/c1-28-10-15(7-20(12-28)8-18(30)27-11-20)29(14-3-4-14)19(31)26-9-13-2-5-16(6-17(13)22)32-21(23,24)25;1-2/h2,5-6,14-15H,3-4,7-12H2,1H3,(H,26,31)(H,27,30);1-2H3
InChIKeyQWQXYBXPTCJKTA-UHFFFAOYSA-N
MW488.53 g/mol
LogP3.63
Rot. Bonds5

About 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-(7-methyl-3-oxo-2,7-diazaspiro[4.5]decan-9-yl)urea;ethane

1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-(7-methyl-3-oxo-2,7-diazaspiro[4.5]decan-9-yl)urea;ethane (PubChem CID 171091888) has the molecular formula C23H32F4N4O3 and a molecular weight of 488.53 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-(7-methyl-3-oxo-2,7-diazaspiro[4.5]decan-9-yl)urea;ethane.

Molecular Properties

Compound Name1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-(7-methyl-3-oxo-2,7-diazaspiro[4.5]decan-9-yl)urea;ethane
PubChem CID171091888
Molecular FormulaC23H32F4N4O3
Molecular Weight488.53 g/mol
Exact Mass488.24
IUPAC Name1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-(7-methyl-3-oxo-2,7-diazaspiro[4.5]decan-9-yl)urea;ethane
SMILESCC.CN1CC(N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)CC2(CNC(=O)C2)C1
InChIInChI=1S/C21H26F4N4O3.C2H6/c1-28-10-15(7-20(12-28)8-18(30)27-11-20)29(14-3-4-14)19(31)26-9-13-2-5-16(6-17(13)22)32-21(23,24)25;1-2/h2,5-6,14-15H,3-4,7-12H2,1H3,(H,26,31)(H,27,30);1-2H3
InChIKeyQWQXYBXPTCJKTA-UHFFFAOYSA-N
XLogP3.63
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-(7-methyl-3-oxo-2,7-diazaspiro[4.5]decan-9-yl)urea;ethane?
The IUPAC name of 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-(7-methyl-3-oxo-2,7-diazaspiro[4.5]decan-9-yl)urea;ethane (CID 171091888) is 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-(7-methyl-3-oxo-2,7-diazaspiro[4.5]decan-9-yl)urea;ethane.
What is the SMILES notation for 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-(7-methyl-3-oxo-2,7-diazaspiro[4.5]decan-9-yl)urea;ethane?
The canonical SMILES for 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-(7-methyl-3-oxo-2,7-diazaspiro[4.5]decan-9-yl)urea;ethane is CC.CN1CC(N(C(=O)NCc2ccc(OC(F)(F)F)cc2F)C2CC2)CC2(CNC(=O)C2)C1.
What is the InChIKey of 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-(7-methyl-3-oxo-2,7-diazaspiro[4.5]decan-9-yl)urea;ethane?
The InChIKey is QWQXYBXPTCJKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N4O3.C2H6/c1-28-10-15(7-20(12-28)8-18(30)27-11-20)29(14-3-4-14)19(31)26-9-13-2-5-16(6-17(13)22)32-21(23,24)25;1-2/h2,5-6,14-15H,3-4,7-12H2,1H3,(H,26,31)(H,27,30);1-2H3.
What are the key properties of 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-(7-methyl-3-oxo-2,7-diazaspiro[4.5]decan-9-yl)urea;ethane?
1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-(7-methyl-3-oxo-2,7-diazaspiro[4.5]decan-9-yl)urea;ethane has a molecular weight of 488.53 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-(7-methyl-3-oxo-2,7-diazaspiro[4.5]decan-9-yl)urea;ethane is sourced from PubChem (CID 171091888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).