(1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C18H24F3N3O3S — CID 55432841

IUPAC(1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)N1CCCC1C(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H24F3N3O3S/c1-28(26,27)24-8-2-3-16(24)17(25)23-11-9-22(10-12-23)13-14-4-6-15(7-5-14)18(19,20)21/h4-7,16H,2-3,8-13H2,1H3
InChIKeyIODYOAMQRQGBBX-UHFFFAOYSA-N
MW419.47 g/mol
LogP1.77
Rot. Bonds4

About (1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

(1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 55432841) has the molecular formula C18H24F3N3O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is (1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID55432841
Molecular FormulaC18H24F3N3O3S
Molecular Weight419.47 g/mol
Exact Mass419.15
IUPAC Name(1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)N1CCCC1C(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H24F3N3O3S/c1-28(26,27)24-8-2-3-16(24)17(25)23-11-9-22(10-12-23)13-14-4-6-15(7-5-14)18(19,20)21/h4-7,16H,2-3,8-13H2,1H3
InChIKeyIODYOAMQRQGBBX-UHFFFAOYSA-N
XLogP1.77
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 30893489
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 55429491
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 51241085
2,2,2-trifluoro-1-[2-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 110398752
N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
CID 78884393
2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid
CID 43521379
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(1-propylsulfonylpyrrolidin-2-yl)methanone
CID 55431186
(2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 31314923
[4-(4-chlorophenyl)piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 110281486
[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-(4-benzylpiperazin-1-yl)methanone
CID 1190427
(5-cyclopropylpyrazolidin-3-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 74658805
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 91945389

Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 55432841) is (1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is CS(=O)(=O)N1CCCC1C(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is IODYOAMQRQGBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O3S/c1-28(26,27)24-8-2-3-16(24)17(25)23-11-9-22(10-12-23)13-14-4-6-15(7-5-14)18(19,20)21/h4-7,16H,2-3,8-13H2,1H3.
What are the key properties of (1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
(1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 419.47 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55432841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).