2,2,2-trichloro-1-[4-[4-[6-chloro-3-(difluoromethyl)indol-1-yl]sulfonyl-1-methoxynaphthalen-2-yl]piperazin-1-yl]ethanone

C26H21Cl4F2N3O4S — CID 122506147

IUPAC2,2,2-trichloro-1-[4-[4-[6-chloro-3-(difluoromethyl)indol-1-yl]sulfonyl-1-methoxynaphthalen-2-yl]piperazin-1-yl]ethanone
SMILESCOc1c(N2CCN(C(=O)C(Cl)(Cl)Cl)CC2)cc(S(=O)(=O)n2cc(C(F)F)c3ccc(Cl)cc32)c2ccccc12
InChIInChI=1S/C26H21Cl4F2N3O4S/c1-39-23-18-5-3-2-4-17(18)22(13-21(23)33-8-10-34(11-9-33)25(36)26(28,29)30)40(37,38)35-14-19(24(31)32)16-7-6-15(27)12-20(16)35/h2-7,12-14,24H,8-11H2,1H3
InChIKeyJEPPGSCOGKPCPL-UHFFFAOYSA-N
MW651.35 g/mol
LogP6.65
Rot. Bonds5

About 2,2,2-trichloro-1-[4-[4-[6-chloro-3-(difluoromethyl)indol-1-yl]sulfonyl-1-methoxynaphthalen-2-yl]piperazin-1-yl]ethanone

2,2,2-trichloro-1-[4-[4-[6-chloro-3-(difluoromethyl)indol-1-yl]sulfonyl-1-methoxynaphthalen-2-yl]piperazin-1-yl]ethanone (PubChem CID 122506147) has the molecular formula C26H21Cl4F2N3O4S and a molecular weight of 651.35 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[4-[4-[6-chloro-3-(difluoromethyl)indol-1-yl]sulfonyl-1-methoxynaphthalen-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[4-[4-[6-chloro-3-(difluoromethyl)indol-1-yl]sulfonyl-1-methoxynaphthalen-2-yl]piperazin-1-yl]ethanone
PubChem CID122506147
Molecular FormulaC26H21Cl4F2N3O4S
Molecular Weight651.35 g/mol
Exact Mass649.00
IUPAC Name2,2,2-trichloro-1-[4-[4-[6-chloro-3-(difluoromethyl)indol-1-yl]sulfonyl-1-methoxynaphthalen-2-yl]piperazin-1-yl]ethanone
SMILESCOc1c(N2CCN(C(=O)C(Cl)(Cl)Cl)CC2)cc(S(=O)(=O)n2cc(C(F)F)c3ccc(Cl)cc32)c2ccccc12
InChIInChI=1S/C26H21Cl4F2N3O4S/c1-39-23-18-5-3-2-4-17(18)22(13-21(23)33-8-10-34(11-9-33)25(36)26(28,29)30)40(37,38)35-14-19(24(31)32)16-7-6-15(27)12-20(16)35/h2-7,12-14,24H,8-11H2,1H3
InChIKeyJEPPGSCOGKPCPL-UHFFFAOYSA-N
XLogP6.65
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.35
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloro-1-[4-[4-[6-chloro-3-(difluoromethyl)indol-1-yl]sulfonyl-1-methoxynaphthalen-2-yl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 122506154
1-[4-[1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trichloroethanone
CID 126740581
1-[4-[1-(2-bromophenyl)sulfonyl-6-chloro-3-(difluoromethyl)indol-4-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 126740571
1-(3-chlorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde
CID 118648029
6-chloro-3-(difluoromethyl)-4-piperazin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylindole
CID 118654370
N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
CID 126511100
3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole
CID 122520138
2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 4196573
1-(3-fluorophenyl)sulfonyl-4-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]indole-3-carbaldehyde
CID 118648097
3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonyl-6-methylindole
CID 122520140
1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 143462132
6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
CID 122520136

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[4-[4-[6-chloro-3-(difluoromethyl)indol-1-yl]sulfonyl-1-methoxynaphthalen-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 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) is 2,2,2-trichloro-1-[4-[4-[6-chloro-3-(difluoromethyl)indol-1-yl]sulfonyl-1-methoxynaphthalen-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[4-[4-[6-chloro-3-(difluoromethyl)indol-1-yl]sulfonyl-1-methoxynaphthalen-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[4-[4-[6-chloro-3-(difluoromethyl)indol-1-yl]sulfonyl-1-methoxynaphthalen-2-yl]piperazin-1-yl]ethanone is COc1c(N2CCN(C(=O)C(Cl)(Cl)Cl)CC2)cc(S(=O)(=O)n2cc(C(F)F)c3ccc(Cl)cc32)c2ccccc12.
What is the InChIKey of 2,2,2-trichloro-1-[4-[4-[6-chloro-3-(difluoromethyl)indol-1-yl]sulfonyl-1-methoxynaphthalen-2-yl]piperazin-1-yl]ethanone?
The InChIKey is JEPPGSCOGKPCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl4F2N3O4S/c1-39-23-18-5-3-2-4-17(18)22(13-21(23)33-8-10-34(11-9-33)25(36)26(28,29)30)40(37,38)35-14-19(24(31)32)16-7-6-15(27)12-20(16)35/h2-7,12-14,24H,8-11H2,1H3.
What are the key properties of 2,2,2-trichloro-1-[4-[4-[6-chloro-3-(difluoromethyl)indol-1-yl]sulfonyl-1-methoxynaphthalen-2-yl]piperazin-1-yl]ethanone?
2,2,2-trichloro-1-[4-[4-[6-chloro-3-(difluoromethyl)indol-1-yl]sulfonyl-1-methoxynaphthalen-2-yl]piperazin-1-yl]ethanone has a molecular weight of 651.35 g/mol, XLogP of 6.65, 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-[4-[6-chloro-3-(difluoromethyl)indol-1-yl]sulfonyl-1-methoxynaphthalen-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122506147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).