(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C22H25F3N2O4S — CID 44580386

IUPAC(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H25F3N2O4S/c1-15(2)31-20-9-8-18(32(3,29)30)14-19(20)21(28)27-12-10-26(11-13-27)17-6-4-16(5-7-17)22(23,24)25/h4-9,14-15H,10-13H2,1-3H3
InChIKeyZULMZWKMOGKZGW-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.86
Rot. Bonds5

About (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 44580386) has the molecular formula C22H25F3N2O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID44580386
Molecular FormulaC22H25F3N2O4S
Molecular Weight470.51 g/mol
Exact Mass470.15
IUPAC Name(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H25F3N2O4S/c1-15(2)31-20-9-8-18(32(3,29)30)14-19(20)21(28)27-12-10-26(11-13-27)17-6-4-16(5-7-17)22(23,24)25/h4-9,14-15H,10-13H2,1-3H3
InChIKeyZULMZWKMOGKZGW-UHFFFAOYSA-N
XLogP3.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-{4-[(1-Cyclobutyl-4-piperidinyl)oxy]phenyl}4-{[4-(methylsulfonyl)phenyl]carbonyl}piperazine
CID 11533362
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
(2-(Cyclopropylmethoxy)-5-(methylsulfonyl)phenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 11225426
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
4-(4-Methylsulfonylbenzoyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-2-one
CID 15987282
(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

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 44580386) is (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is ZULMZWKMOGKZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4S/c1-15(2)31-20-9-8-18(32(3,29)30)14-19(20)21(28)27-12-10-26(11-13-27)17-6-4-16(5-7-17)22(23,24)25/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 470.51 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 44580386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).