1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone

C18H22ClF3N2O — CID 97449081

IUPAC1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1CCC2(CCN(Cc3ccc(Cl)c(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C18H22ClF3N2O/c1-13(25)24-9-6-17(12-24)4-7-23(8-5-17)11-14-2-3-16(19)15(10-14)18(20,21)22/h2-3,10H,4-9,11-12H2,1H3
InChIKeyIDHWQGKBYOGXIO-UHFFFAOYSA-N
MW374.83 g/mol
LogP4.19
Rot. Bonds2

About 1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone

1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 97449081) has the molecular formula C18H22ClF3N2O and a molecular weight of 374.83 g/mol. Its IUPAC name is 1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
PubChem CID97449081
Molecular FormulaC18H22ClF3N2O
Molecular Weight374.83 g/mol
Exact Mass374.14
IUPAC Name1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1CCC2(CCN(Cc3ccc(Cl)c(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C18H22ClF3N2O/c1-13(25)24-9-6-17(12-24)4-7-23(8-5-17)11-14-2-3-16(19)15(10-14)18(20,21)22/h2-3,10H,4-9,11-12H2,1H3
InChIKeyIDHWQGKBYOGXIO-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

Analyze 1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone with MolForge

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Related Compounds

1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 142430037
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine
CID 14097041
1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743522
1-[(4aR,8aR)-7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72864299
2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122043079
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 75439271
1-[(4aR,8aR)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72940740
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19295103
1-[2-(trifluoromethyl)-5-[[2-(1,1,1-trifluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]piperidine-4-carboxylic acid
CID 157258141
2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl chloride
CID 135321092
3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 97449565
(5R)-2-[(4-chloro-3-fluorophenyl)methyl]-N,N-dimethyl-2,7-diazaspiro[4.5]decane-7-carboxamide
CID 97482624

Frequently Asked Questions

What is the IUPAC name of 1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone (CID 97449081) is 1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone is CC(=O)N1CCC2(CCN(Cc3ccc(Cl)c(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of 1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is IDHWQGKBYOGXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N2O/c1-13(25)24-9-6-17(12-24)4-7-23(8-5-17)11-14-2-3-16(19)15(10-14)18(20,21)22/h2-3,10H,4-9,11-12H2,1H3.
What are the key properties of 1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-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-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 97449081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).