2,2,2-trifluoro-1-[4-[5-[6-fluoro-3-(methoxymethyl)indol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone

C23H23F4N3O5S — CID 122506174

IUPAC2,2,2-trifluoro-1-[4-[5-[6-fluoro-3-(methoxymethyl)indol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOCc1cn(S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)C(F)(F)F)CC3)c2)c2cc(F)ccc12
InChIInChI=1S/C23H23F4N3O5S/c1-34-14-15-13-30(19-11-16(24)3-5-18(15)19)36(32,33)17-4-6-21(35-2)20(12-17)28-7-9-29(10-8-28)22(31)23(25,26)27/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyQXOGNKVWGHDKJC-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.38
Rot. Bonds6

About 2,2,2-trifluoro-1-[4-[5-[6-fluoro-3-(methoxymethyl)indol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[5-[6-fluoro-3-(methoxymethyl)indol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone (PubChem CID 122506174) has the molecular formula C23H23F4N3O5S and a molecular weight of 529.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[5-[6-fluoro-3-(methoxymethyl)indol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[5-[6-fluoro-3-(methoxymethyl)indol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
PubChem CID122506174
Molecular FormulaC23H23F4N3O5S
Molecular Weight529.51 g/mol
Exact Mass529.13
IUPAC Name2,2,2-trifluoro-1-[4-[5-[6-fluoro-3-(methoxymethyl)indol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOCc1cn(S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)C(F)(F)F)CC3)c2)c2cc(F)ccc12
InChIInChI=1S/C23H23F4N3O5S/c1-34-14-15-13-30(19-11-16(24)3-5-18(15)19)36(32,33)17-4-6-21(35-2)20(12-17)28-7-9-29(10-8-28)22(31)23(25,26)27/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyQXOGNKVWGHDKJC-UHFFFAOYSA-N
XLogP3.38
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 122506154
2-[6-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine
CID 141378699
1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 82533901
2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 175359434
3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole
CID 122520138
5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
CID 122520126
3-(difluoromethyl)-6-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindazole
CID 122520147
[4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 98151472
[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 46088367
3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonyl-6-methylindole
CID 122520140
2-fluoro-1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 122157838

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[5-[6-fluoro-3-(methoxymethyl)indol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[5-[6-fluoro-3-(methoxymethyl)indol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone (CID 122506174) is 2,2,2-trifluoro-1-[4-[5-[6-fluoro-3-(methoxymethyl)indol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[5-[6-fluoro-3-(methoxymethyl)indol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[5-[6-fluoro-3-(methoxymethyl)indol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone is COCc1cn(S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)C(F)(F)F)CC3)c2)c2cc(F)ccc12.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[5-[6-fluoro-3-(methoxymethyl)indol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone?
The InChIKey is QXOGNKVWGHDKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N3O5S/c1-34-14-15-13-30(19-11-16(24)3-5-18(15)19)36(32,33)17-4-6-21(35-2)20(12-17)28-7-9-29(10-8-28)22(31)23(25,26)27/h3-6,11-13H,7-10,14H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[4-[5-[6-fluoro-3-(methoxymethyl)indol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[5-[6-fluoro-3-(methoxymethyl)indol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone has a molecular weight of 529.51 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[5-[6-fluoro-3-(methoxymethyl)indol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122506174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).