2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone

C22H19Cl3F3N3O4S — CID 122506154

IUPAC2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(F)ccc32)cc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C22H19Cl3F3N3O4S/c1-35-19-5-3-14(11-18(19)29-6-8-30(9-7-29)21(32)22(23,24)25)36(33,34)31-12-16(20(27)28)15-10-13(26)2-4-17(15)31/h2-5,10-12,20H,6-9H2,1H3
InChIKeyCFGURSGMEALYIV-UHFFFAOYSA-N
MW584.83 g/mol
LogP4.98
Rot. Bonds5

About 2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone

2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone (PubChem CID 122506154) has the molecular formula C22H19Cl3F3N3O4S and a molecular weight of 584.83 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
PubChem CID122506154
Molecular FormulaC22H19Cl3F3N3O4S
Molecular Weight584.83 g/mol
Exact Mass583.01
IUPAC Name2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(F)ccc32)cc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C22H19Cl3F3N3O4S/c1-35-19-5-3-14(11-18(19)29-6-8-30(9-7-29)21(32)22(23,24)25)36(33,34)31-12-16(20(27)28)15-10-13(26)2-4-17(15)31/h2-5,10-12,20H,6-9H2,1H3
InChIKeyCFGURSGMEALYIV-UHFFFAOYSA-N
XLogP4.98
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.83
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 141378695
2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 175359434
2,2,2-trifluoro-1-[4-[5-[6-fluoro-3-(methoxymethyl)indol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 122506174
3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole
CID 122520138
3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonyl-6-methylindole
CID 122520140
6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
CID 122520136
2,2,2-trichloro-1-[4-[4-[6-chloro-3-(difluoromethyl)indol-1-yl]sulfonyl-1-methoxynaphthalen-2-yl]piperazin-1-yl]ethanone
CID 122506147
N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
CID 126511100
5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
CID 122520126
4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
CID 126511103
1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde
CID 118648097
3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane
CID 144864074

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone (CID 122506154) is 2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone is COc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(F)ccc32)cc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1.
What is the InChIKey of 2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone?
The InChIKey is CFGURSGMEALYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3F3N3O4S/c1-35-19-5-3-14(11-18(19)29-6-8-30(9-7-29)21(32)22(23,24)25)36(33,34)31-12-16(20(27)28)15-10-13(26)2-4-17(15)31/h2-5,10-12,20H,6-9H2,1H3.
What are the key properties of 2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone?
2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone has a molecular weight of 584.83 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122506154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).