1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone

C18H22ClF3N2O — CID 142430037

IUPAC1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESCC(=O)N1CCC2(CCN(Cc3cc(Cl)ccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C18H22ClF3N2O/c1-13(25)24-8-5-17(6-9-24)4-7-23(12-17)11-14-10-15(19)2-3-16(14)18(20,21)22/h2-3,10H,4-9,11-12H2,1H3
InChIKeyITPVBSPWANNHHV-UHFFFAOYSA-N
MW374.83 g/mol
LogP4.19
Rot. Bonds2

About 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone

1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone (PubChem CID 142430037) has the molecular formula C18H22ClF3N2O and a molecular weight of 374.83 g/mol. Its IUPAC name is 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
PubChem CID142430037
Molecular FormulaC18H22ClF3N2O
Molecular Weight374.83 g/mol
Exact Mass374.14
IUPAC Name1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESCC(=O)N1CCC2(CCN(Cc3cc(Cl)ccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C18H22ClF3N2O/c1-13(25)24-8-5-17(6-9-24)4-7-23(12-17)11-14-10-15(19)2-3-16(14)18(20,21)22/h2-3,10H,4-9,11-12H2,1H3
InChIKeyITPVBSPWANNHHV-UHFFFAOYSA-N
XLogP4.19
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
The IUPAC name of 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone (CID 142430037) is 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone.
What is the SMILES notation for 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
The canonical SMILES for 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone is CC(=O)N1CCC2(CCN(Cc3cc(Cl)ccc3C(F)(F)F)C2)CC1.
What is the InChIKey of 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
The InChIKey is ITPVBSPWANNHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N2O/c1-13(25)24-8-5-17(6-9-24)4-7-23(12-17)11-14-10-15(19)2-3-16(14)18(20,21)22/h2-3,10H,4-9,11-12H2,1H3.
What are the key properties of 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone?
1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone has a molecular weight of 374.83 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone is sourced from PubChem (CID 142430037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).