2-ethyl-9-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

C19H24F4N2O — CID 70705382

IUPAC2-ethyl-9-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCC1=O)CCN(Cc1ccc(C(F)(F)F)c(F)c1)CC2
InChIInChI=1S/C19H24F4N2O/c1-2-25-13-18(6-5-17(25)26)7-9-24(10-8-18)12-14-3-4-15(16(20)11-14)19(21,22)23/h3-4,11H,2,5-10,12-13H2,1H3
InChIKeyNTWXZLDTLZOYRJ-UHFFFAOYSA-N
MW372.41 g/mol
LogP4.07
Rot. Bonds3

About 2-ethyl-9-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

2-ethyl-9-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70705382) has the molecular formula C19H24F4N2O and a molecular weight of 372.41 g/mol. Its IUPAC name is 2-ethyl-9-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-ethyl-9-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70705382
Molecular FormulaC19H24F4N2O
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Name2-ethyl-9-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCC1=O)CCN(Cc1ccc(C(F)(F)F)c(F)c1)CC2
InChIInChI=1S/C19H24F4N2O/c1-2-25-13-18(6-5-17(25)26)7-9-24(10-8-18)12-14-3-4-15(16(20)11-14)19(21,22)23/h3-4,11H,2,5-10,12-13H2,1H3
InChIKeyNTWXZLDTLZOYRJ-UHFFFAOYSA-N
XLogP4.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-ethyl-9-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70705382) is 2-ethyl-9-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-ethyl-9-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-ethyl-9-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is CCN1CC2(CCC1=O)CCN(Cc1ccc(C(F)(F)F)c(F)c1)CC2.
What is the InChIKey of 2-ethyl-9-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is NTWXZLDTLZOYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F4N2O/c1-2-25-13-18(6-5-17(25)26)7-9-24(10-8-18)12-14-3-4-15(16(20)11-14)19(21,22)23/h3-4,11H,2,5-10,12-13H2,1H3.
What are the key properties of 2-ethyl-9-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-ethyl-9-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 372.41 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-9-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70705382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).