1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone

C21H26F6N2O2 — CID 3232601

IUPAC1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C21H26F6N2O2/c1-31-14-18(30)29-8-4-19(5-9-29)2-6-28(7-3-19)13-15-10-16(20(22,23)24)12-17(11-15)21(25,26)27/h10-12H,2-9,13-14H2,1H3
InChIKeyFNQQTZUVNWYBMZ-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.58
Rot. Bonds4

About 1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone

1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone (PubChem CID 3232601) has the molecular formula C21H26F6N2O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is 1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone
PubChem CID3232601
Molecular FormulaC21H26F6N2O2
Molecular Weight452.44 g/mol
Exact Mass452.19
IUPAC Name1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C21H26F6N2O2/c1-31-14-18(30)29-8-4-19(5-9-29)2-6-28(7-3-19)13-15-10-16(20(22,23)24)12-17(11-15)21(25,26)27/h10-12H,2-9,13-14H2,1H3
InChIKeyFNQQTZUVNWYBMZ-UHFFFAOYSA-N
XLogP4.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-(9-Benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone
CID 3234683
Methyl 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 3235365
US10927128, Example 89
CID 135374653
US10927128, Example 71
CID 135374664
US10927128, Example 68
CID 135374675
US10927128, Example 84
CID 135374773
US10927128, Example 70
CID 135374933
4-[[9-(2-Methoxyacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzonitrile
CID 3235290
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methoxyethanone
CID 3232667
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone
CID 3232922
1-[9-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
CID 3233594
1-[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-2-methoxyethanone
CID 3233949

Frequently Asked Questions

What is the IUPAC name of 1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone?
The IUPAC name of 1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone (CID 3232601) is 1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone?
The canonical SMILES for 1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone is COCC(=O)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone?
The InChIKey is FNQQTZUVNWYBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F6N2O2/c1-31-14-18(30)29-8-4-19(5-9-29)2-6-28(7-3-19)13-15-10-16(20(22,23)24)12-17(11-15)21(25,26)27/h10-12H,2-9,13-14H2,1H3.
What are the key properties of 1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone?
1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone has a molecular weight of 452.44 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyethanone is sourced from PubChem (CID 3232601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).