[2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C24H20Cl2F3N3O3S — CID 59853720

IUPAC[2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C24H20Cl2F3N3O3S/c1-36(34,35)18-6-7-19(15-2-4-17(25)5-3-15)20(13-18)23(33)32-10-8-31(9-11-32)22-21(26)12-16(14-30-22)24(27,28)29/h2-7,12-14H,8-11H2,1H3
InChIKeyMDKZLDTUZWCUGL-UHFFFAOYSA-N
MW558.41 g/mol
LogP5.44
Rot. Bonds4

About [2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 59853720) has the molecular formula C24H20Cl2F3N3O3S and a molecular weight of 558.41 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID59853720
Molecular FormulaC24H20Cl2F3N3O3S
Molecular Weight558.41 g/mol
Exact Mass557.06
IUPAC Name[2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C24H20Cl2F3N3O3S/c1-36(34,35)18-6-7-19(15-2-4-17(25)5-3-15)20(13-18)23(33)32-10-8-31(9-11-32)22-21(26)12-16(14-30-22)24(27,28)29/h2-7,12-14H,8-11H2,1H3
InChIKeyMDKZLDTUZWCUGL-UHFFFAOYSA-N
XLogP5.44
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.41
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2766871
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 26291024
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43000461
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 38682030
(2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946107
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 78781797
1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59822724
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 46679955
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
[2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 59853721
[4-(3,5-dichloro-4-hydroxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone
CID 59822709
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 46680040

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 59853720) is [2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1.
What is the InChIKey of [2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is MDKZLDTUZWCUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F3N3O3S/c1-36(34,35)18-6-7-19(15-2-4-17(25)5-3-15)20(13-18)23(33)32-10-8-31(9-11-32)22-21(26)12-16(14-30-22)24(27,28)29/h2-7,12-14H,8-11H2,1H3.
What are the key properties of [2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 558.41 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-5-methylsulfonylphenyl]-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 59853720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).