3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one

C18H22F4N2O — CID 97449565

IUPAC3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCC2(CCN(Cc3cccc(F)c3)CC2)C1
InChIInChI=1S/C18H22F4N2O/c19-15-3-1-2-14(10-15)12-23-7-4-17(5-8-23)6-9-24(13-17)16(25)11-18(20,21)22/h1-3,10H,4-9,11-13H2
InChIKeyDFGUZZSRPYOHDB-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.59
Rot. Bonds3

About 3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one

3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one (PubChem CID 97449565) has the molecular formula C18H22F4N2O and a molecular weight of 358.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one
PubChem CID97449565
Molecular FormulaC18H22F4N2O
Molecular Weight358.38 g/mol
Exact Mass358.17
IUPAC Name3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCC2(CCN(Cc3cccc(F)c3)CC2)C1
InChIInChI=1S/C18H22F4N2O/c19-15-3-1-2-14(10-15)12-23-7-4-17(5-8-23)6-9-24(13-17)16(25)11-18(20,21)22/h1-3,10H,4-9,11-13H2
InChIKeyDFGUZZSRPYOHDB-UHFFFAOYSA-N
XLogP3.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743522
1-[2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-3-pyridin-3-ylpropan-1-one
CID 97392779
8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155827535
8-[(3-fluorophenyl)methyl]-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155834191
1-[(5S)-9-[(2,3-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-one
CID 25386653
1-[(3-fluorophenyl)methyl]-3-hydroxyazetidine-3-carboxylic acid
CID 91012833
8-[(3-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 6466091
2-[(3-methylphenyl)methyl]-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131642620
1-(2,2-dimethoxy-6-azaspiro[3.4]octan-6-yl)-3-(3-fluorophenyl)propan-1-one
CID 167943333
9-[(3-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370625
1'-[(3-fluorophenyl)methyl]-3,7-dimethylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 155844570
1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid
CID 135384485

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one (CID 97449565) is 3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one is O=C(CC(F)(F)F)N1CCC2(CCN(Cc3cccc(F)c3)CC2)C1.
What is the InChIKey of 3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one?
The InChIKey is DFGUZZSRPYOHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N2O/c19-15-3-1-2-14(10-15)12-23-7-4-17(5-8-23)6-9-24(13-17)16(25)11-18(20,21)22/h1-3,10H,4-9,11-13H2.
What are the key properties of 3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one?
3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one has a molecular weight of 358.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one is sourced from PubChem (CID 97449565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).