[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C25H22F4N2O3S — CID 11214321

IUPAC[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C25H22F4N2O3S/c1-35(33,34)21-10-11-22(17-2-6-19(26)7-3-17)23(16-21)24(32)31-14-12-30(13-15-31)20-8-4-18(5-9-20)25(27,28)29/h2-11,16H,12-15H2,1H3
InChIKeyQYUJVXKCYGKGBB-UHFFFAOYSA-N
MW506.52 g/mol
LogP4.88
Rot. Bonds4

About [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 11214321) has the molecular formula C25H22F4N2O3S and a molecular weight of 506.52 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID11214321
Molecular FormulaC25H22F4N2O3S
Molecular Weight506.52 g/mol
Exact Mass506.13
IUPAC Name[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C25H22F4N2O3S/c1-35(33,34)21-10-11-22(17-2-6-19(26)7-3-17)23(16-21)24(32)31-14-12-30(13-15-31)20-8-4-18(5-9-20)25(27,28)29/h2-11,16H,12-15H2,1H3
InChIKeyQYUJVXKCYGKGBB-UHFFFAOYSA-N
XLogP4.88
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Gsk575594A
CID 59822766
Gsk494581A
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CID 2438347
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2531485
N-(4-butylphenyl)-3-[[4-(2,3-dimethylphenyl)-1-piperazinyl]carbonyl]-4-methylBenzenesulfonamide
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1-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-1,5-dihydro-pyrrol-2-one
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1-(2-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-1,5-dihydro-pyrrol-2-one
CID 10319221
3-Fluoro-4-(4-(4-(methylsulfonyl)biphenylcarbonyl)piperazin-1-yl)benzonitrile
CID 11202082
(4-(Methylsulfonyl)biphenyl-2-yl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 11248803
(2-Cyclohexyl-5-(methylsulfonyl)phenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 11294866
1-(3-Fluoro-4-(4-(2-(isopropylthio)-5-(methylsulfonyl)benzoyl)piperazin-1-yl)phenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 11214321) is [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is QYUJVXKCYGKGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O3S/c1-35(33,34)21-10-11-22(17-2-6-19(26)7-3-17)23(16-21)24(32)31-14-12-30(13-15-31)20-8-4-18(5-9-20)25(27,28)29/h2-11,16H,12-15H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 506.52 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11214321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).