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

C23H25F3N2O4S — CID 11225426

IUPAC[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C23H25F3N2O4S/c1-33(30,31)19-8-9-21(32-15-16-2-3-16)20(14-19)22(29)28-12-10-27(11-13-28)18-6-4-17(5-7-18)23(24,25)26/h4-9,14,16H,2-3,10-13,15H2,1H3
InChIKeyVITMMSAVYOMOBK-UHFFFAOYSA-N
MW482.52 g/mol
LogP3.86
Rot. Bonds6

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

[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 11225426) has the molecular formula C23H25F3N2O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID11225426
Molecular FormulaC23H25F3N2O4S
Molecular Weight482.52 g/mol
Exact Mass482.15
IUPAC Name[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C23H25F3N2O4S/c1-33(30,31)19-8-9-21(32-15-16-2-3-16)20(14-19)22(29)28-12-10-27(11-13-28)18-6-4-17(5-7-18)23(24,25)26/h4-9,14,16H,2-3,10-13,15H2,1H3
InChIKeyVITMMSAVYOMOBK-UHFFFAOYSA-N
XLogP3.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-Isopropoxy-5-(methylsulfonyl)phenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 44580386
1-[4-(4-Acetylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
CID 4112434
3-Fluoro-4-[4-(2-isopropoxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-benzonitrile
CID 11155030
4-[4-(2-Cyclohexyloxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-3-fluoro-benzonitrile
CID 11237095
3-Fluoro-4-[4-(2-isobutoxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-benzonitrile
CID 11248146
4-[4-[2-(Cyclopropylmethoxy)-5-methylsulfonylbenzoyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 11317045
4-[4-(2-Cyclopentyloxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-3-fluoro-benzonitrile
CID 11465585
1-(3-Fluoro-4-(4-(2-isopropoxy-5-(methylsulfonyl)benzoyl)piperazin-1-yl)phenyl)ethanone
CID 11488045
(2-(Cyclopropylmethoxy)-5-(methylsulfonyl)phenyl)(4-(2-fluoro-4-(methylsulfonyl)phenyl)piperazin-1-yl)methanone
CID 44580514
1-(4-(4-(2-Sec-butoxy-5-(methylsulfonyl)benzoyl)piperazin-1-yl)-3-fluorophenyl)ethanone
CID 44580752
1-(4-(4-(2-(Cyclopropylmethoxy)-5-(methylsulfonyl)benzoyl)piperazin-1-yl)-3-fluorophenyl)ethanone
CID 44580753
4-[4-(2-Cyclobutoxy-5-methanesulfonyl-benzoyl)-piperazin-1-yl]-3-fluoro-benzonitrile
CID 46839028

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 11225426) is [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is VITMMSAVYOMOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4S/c1-33(30,31)19-8-9-21(32-15-16-2-3-16)20(14-19)22(29)28-12-10-27(11-13-28)18-6-4-17(5-7-18)23(24,25)26/h4-9,14,16H,2-3,10-13,15H2,1H3.
What are the key properties of [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 482.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11225426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).