4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one

C21H23F3N4O4S — CID 51348068

IUPAC4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one
SMILESCS(=O)(=O)N1CCN(c2ccc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)C(=O)C1
InChIInChI=1S/C21H23F3N4O4S/c1-33(30,31)27-8-9-28(20(29)14-27)19-7-6-17(10-25-19)32-18-12-26(13-18)11-15-2-4-16(5-3-15)21(22,23)24/h2-7,10,18H,8-9,11-14H2,1H3
InChIKeyFJUMKFRWGGTZEC-UHFFFAOYSA-N
MW484.50 g/mol
LogP1.97
Rot. Bonds6

About 4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one

4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one (PubChem CID 51348068) has the molecular formula C21H23F3N4O4S and a molecular weight of 484.50 g/mol. Its IUPAC name is 4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one.

Molecular Properties

Compound Name4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one
PubChem CID51348068
Molecular FormulaC21H23F3N4O4S
Molecular Weight484.50 g/mol
Exact Mass484.14
IUPAC Name4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one
SMILESCS(=O)(=O)N1CCN(c2ccc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)C(=O)C1
InChIInChI=1S/C21H23F3N4O4S/c1-33(30,31)27-8-9-28(20(29)14-27)19-7-6-17(10-25-19)32-18-12-26(13-18)11-15-2-4-16(5-3-15)21(22,23)24/h2-7,10,18H,8-9,11-14H2,1H3
InChIKeyFJUMKFRWGGTZEC-UHFFFAOYSA-N
XLogP1.97
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one with MolForge

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Related Compounds

3-(3,4-difluorophenoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine
CID 134790701
2-methylsulfonyl-5-[4-[1-[[3-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]pyridine
CID 24760741
(1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 30893489
(8R,9aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-8-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
CID 90217595
1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane
CID 91773142
1-[(3R)-3-methylpiperidin-1-yl]sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 35317151
N-(1-methylsulfonylpiperidin-3-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 47910347
N-[[(5S)-2-oxo-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10435143
(1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55432841
1-[(4-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 2881274
1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 24556314
1-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 133424223

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one?
The IUPAC name of 4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one (CID 51348068) is 4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one.
What is the SMILES notation for 4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one?
The canonical SMILES for 4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one is CS(=O)(=O)N1CCN(c2ccc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)C(=O)C1.
What is the InChIKey of 4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one?
The InChIKey is FJUMKFRWGGTZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4S/c1-33(30,31)27-8-9-28(20(29)14-27)19-7-6-17(10-25-19)32-18-12-26(13-18)11-15-2-4-16(5-3-15)21(22,23)24/h2-7,10,18H,8-9,11-14H2,1H3.
What are the key properties of 4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one?
4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one has a molecular weight of 484.50 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]piperazin-2-one is sourced from PubChem (CID 51348068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).