2-(4-chlorophenyl)-1-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

C22H22ClF3N2O — CID 170787340

IUPAC2-(4-chlorophenyl)-1-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CC2(CN(CCc3cccc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C22H22ClF3N2O/c23-19-6-4-17(5-7-19)11-20(29)28-14-21(15-28)12-27(13-21)9-8-16-2-1-3-18(10-16)22(24,25)26/h1-7,10H,8-9,11-15H2
InChIKeyTWELVHFZAVPWAV-UHFFFAOYSA-N
MW422.88 g/mol
LogP4.29
Rot. Bonds5

About 2-(4-chlorophenyl)-1-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone

2-(4-chlorophenyl)-1-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (PubChem CID 170787340) has the molecular formula C22H22ClF3N2O and a molecular weight of 422.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
PubChem CID170787340
Molecular FormulaC22H22ClF3N2O
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC Name2-(4-chlorophenyl)-1-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CC2(CN(CCc3cccc(C(F)(F)F)c3)C2)C1
InChIInChI=1S/C22H22ClF3N2O/c23-19-6-4-17(5-7-19)11-20(29)28-14-21(15-28)12-27(13-21)9-8-16-2-1-3-18(10-16)22(24,25)26/h1-7,10H,8-9,11-15H2
InChIKeyTWELVHFZAVPWAV-UHFFFAOYSA-N
XLogP4.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluorophenyl)-1-[6-[2-(3-fluorophenyl)ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
CID 170787422
2-(4-chlorophenyl)-1-[6-[(3,4-difluorophenyl)methyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
CID 170787318
4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 67357875
2-(4-chlorophenyl)-1-[(2S)-2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 141146785
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
2-(4-chlorophenyl)-1-[7-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 97408658
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
methyl 4-[[2-[2-(4-chlorophenyl)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]benzoate
CID 170787480
2-(4-chlorophenyl)-1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 97408659
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 110604596
2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone (CID 170787340) is 2-(4-chlorophenyl)-1-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is O=C(Cc1ccc(Cl)cc1)N1CC2(CN(CCc3cccc(C(F)(F)F)c3)C2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
The InChIKey is TWELVHFZAVPWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N2O/c23-19-6-4-17(5-7-19)11-20(29)28-14-21(15-28)12-27(13-21)9-8-16-2-1-3-18(10-16)22(24,25)26/h1-7,10H,8-9,11-15H2.
What are the key properties of 2-(4-chlorophenyl)-1-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone?
2-(4-chlorophenyl)-1-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone has a molecular weight of 422.88 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone is sourced from PubChem (CID 170787340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).