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

C20H24F6N2O — CID 3233594

IUPAC1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C20H24F6N2O/c1-14(29)28-8-4-18(5-9-28)2-6-27(7-3-18)13-15-10-16(19(21,22)23)12-17(11-15)20(24,25)26/h10-12H,2-9,13H2,1H3
InChIKeyXDEKQHNKVKOWFG-UHFFFAOYSA-N
MW422.41 g/mol
LogP4.95
Rot. Bonds2

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

1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (PubChem CID 3233594) has the molecular formula C20H24F6N2O and a molecular weight of 422.41 g/mol. Its IUPAC name is 1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.

Molecular Properties

Compound Name1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
PubChem CID3233594
Molecular FormulaC20H24F6N2O
Molecular Weight422.41 g/mol
Exact Mass422.18
IUPAC Name1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C20H24F6N2O/c1-14(29)28-8-4-18(5-9-28)2-6-27(7-3-18)13-15-10-16(19(21,22)23)12-17(11-15)20(24,25)26/h10-12H,2-9,13H2,1H3
InChIKeyXDEKQHNKVKOWFG-UHFFFAOYSA-N
XLogP4.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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]ethanone?
The IUPAC name of 1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone (CID 3233594) is 1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone.
What is the SMILES notation for 1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
The canonical SMILES for 1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone is CC(=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]ethanone?
The InChIKey is XDEKQHNKVKOWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F6N2O/c1-14(29)28-8-4-18(5-9-28)2-6-27(7-3-18)13-15-10-16(19(21,22)23)12-17(11-15)20(24,25)26/h10-12H,2-9,13H2,1H3.
What are the key properties of 1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone?
1-[9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone has a molecular weight of 422.41 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 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]ethanone is sourced from PubChem (CID 3233594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).