1-(2-chlorospiro[indene-1,4'-piperidine]-1'-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone

C22H19ClF3NO2 — CID 44611987

IUPAC1-(2-chlorospiro[indene-1,4'-piperidine]-1'-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1ccccc1C(F)(F)F)N1CCC2(CC1)C(Cl)=Cc1ccccc12
InChIInChI=1S/C22H19ClF3NO2/c23-19-13-15-5-1-2-6-16(15)21(19)9-11-27(12-10-21)20(28)14-29-18-8-4-3-7-17(18)22(24,25)26/h1-8,13H,9-12,14H2
InChIKeyHMWRKHQELCNVKM-UHFFFAOYSA-N
MW421.85 g/mol
LogP5.24
Rot. Bonds3

About 1-(2-chlorospiro[indene-1,4'-piperidine]-1'-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone

1-(2-chlorospiro[indene-1,4'-piperidine]-1'-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone (PubChem CID 44611987) has the molecular formula C22H19ClF3NO2 and a molecular weight of 421.85 g/mol. Its IUPAC name is 1-(2-chlorospiro[indene-1,4'-piperidine]-1'-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-(2-chlorospiro[indene-1,4'-piperidine]-1'-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone
PubChem CID44611987
Molecular FormulaC22H19ClF3NO2
Molecular Weight421.85 g/mol
Exact Mass421.11
IUPAC Name1-(2-chlorospiro[indene-1,4'-piperidine]-1'-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1ccccc1C(F)(F)F)N1CCC2(CC1)C(Cl)=Cc1ccccc12
InChIInChI=1S/C22H19ClF3NO2/c23-19-13-15-5-1-2-6-16(15)21(19)9-11-27(12-10-21)20(28)14-29-18-8-4-3-7-17(18)22(24,25)26/h1-8,13H,9-12,14H2
InChIKeyHMWRKHQELCNVKM-UHFFFAOYSA-N
XLogP5.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.85
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(cyclopropylmethyl)-1'-[2-[2-(trifluoromethyl)phenoxy]acetyl]spiro[indole-3,4'-piperidine]-2-one
CID 59862930
[1'-[2-[2-(trifluoromethyl)phenoxy]acetyl]spiro[indole-3,4'-piperidine]-2-yl]cyanamide
CID 87325432
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 22265251
2-(2,3-dichlorophenoxy)-1-spiro[indene-1,4'-piperidine]-1'-ylethanone
CID 44611733
1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 95607032
1'-[2-(2,3-dichlorophenoxy)acetyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 25119442
2-(2-methoxyphenoxy)-1-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 113078007
1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 55950590
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-nitro-3-(trifluoromethyl)phenoxy]ethanone
CID 22264372
(2'S,6'S)-2',6'-dimethyl-1'-[2-[2-(trifluoromethyl)phenoxy]acetyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 59862923
2-(2-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 60681856
N-(2-ethylphenyl)-2-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]acetamide
CID 39015022

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorospiro[indene-1,4'-piperidine]-1'-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-(2-chlorospiro[indene-1,4'-piperidine]-1'-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone (CID 44611987) is 1-(2-chlorospiro[indene-1,4'-piperidine]-1'-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-(2-chlorospiro[indene-1,4'-piperidine]-1'-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-(2-chlorospiro[indene-1,4'-piperidine]-1'-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone is O=C(COc1ccccc1C(F)(F)F)N1CCC2(CC1)C(Cl)=Cc1ccccc12.
What is the InChIKey of 1-(2-chlorospiro[indene-1,4'-piperidine]-1'-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is HMWRKHQELCNVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3NO2/c23-19-13-15-5-1-2-6-16(15)21(19)9-11-27(12-10-21)20(28)14-29-18-8-4-3-7-17(18)22(24,25)26/h1-8,13H,9-12,14H2.
What are the key properties of 1-(2-chlorospiro[indene-1,4'-piperidine]-1'-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone?
1-(2-chlorospiro[indene-1,4'-piperidine]-1'-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 421.85 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorospiro[indene-1,4'-piperidine]-1'-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 44611987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).