[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone

C21H19ClF6N2O4S — CID 91296311

IUPAC[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)N2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C21H19ClF6N2O4S/c1-35(32,33)14-3-5-18(34-12-20(23,24)25)15(11-14)19(31)30-8-6-29(7-9-30)13-2-4-17(22)16(10-13)21(26,27)28/h2-5,10-11H,6-9,12H2,1H3
InChIKeyAUJSMLUMXWLBBP-UHFFFAOYSA-N
MW544.90 g/mol
LogP4.67
Rot. Bonds5

About [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone

[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone (PubChem CID 91296311) has the molecular formula C21H19ClF6N2O4S and a molecular weight of 544.90 g/mol. Its IUPAC name is [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
PubChem CID91296311
Molecular FormulaC21H19ClF6N2O4S
Molecular Weight544.90 g/mol
Exact Mass544.07
IUPAC Name[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
SMILESCS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)N2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C21H19ClF6N2O4S/c1-35(32,33)14-3-5-18(34-12-20(23,24)25)15(11-14)19(31)30-8-6-29(7-9-30)13-2-4-17(22)16(10-13)21(26,27)28/h2-5,10-11H,6-9,12H2,1H3
InChIKeyAUJSMLUMXWLBBP-UHFFFAOYSA-N
XLogP4.67
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.90
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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[4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
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CID 90822133
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(2-chloro-5-methylsulfonylphenyl)-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
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1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone
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1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine
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[4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluorobutan-2-yloxy)phenyl]methanone
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Frequently Asked Questions

What is the IUPAC name of [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone?
The IUPAC name of [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone (CID 91296311) is [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone.
What is the SMILES notation for [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone?
The canonical SMILES for [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone is CS(=O)(=O)c1ccc(OCC(F)(F)F)c(C(=O)N2CCN(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone?
The InChIKey is AUJSMLUMXWLBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF6N2O4S/c1-35(32,33)14-3-5-18(34-12-20(23,24)25)15(11-14)19(31)30-8-6-29(7-9-30)13-2-4-17(22)16(10-13)21(26,27)28/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone?
[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone has a molecular weight of 544.90 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone is sourced from PubChem (CID 91296311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).