[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

C24H26F3NO4S — CID 90017093

IUPAC[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)C4(C(F)(F)F)CC4)CC3)cc2)cc1
InChIInChI=1S/C24H26F3NO4S/c1-33(30,31)21-8-4-19(5-9-21)18-2-6-20(7-3-18)32-16-17-10-14-28(15-11-17)22(29)23(12-13-23)24(25,26)27/h2-9,17H,10-16H2,1H3
InChIKeyCMODFJFCYSSXQC-UHFFFAOYSA-N
MW481.54 g/mol
LogP4.72
Rot. Bonds6

About [4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 90017093) has the molecular formula C24H26F3NO4S and a molecular weight of 481.54 g/mol. Its IUPAC name is [4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
PubChem CID90017093
Molecular FormulaC24H26F3NO4S
Molecular Weight481.54 g/mol
Exact Mass481.15
IUPAC Name[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)C4(C(F)(F)F)CC4)CC3)cc2)cc1
InChIInChI=1S/C24H26F3NO4S/c1-33(30,31)21-8-4-19(5-9-21)18-2-6-20(7-3-18)32-16-17-10-14-28(15-11-17)22(29)23(12-13-23)24(25,26)27/h2-9,17H,10-16H2,1H3
InChIKeyCMODFJFCYSSXQC-UHFFFAOYSA-N
XLogP4.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The IUPAC name of [4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (CID 90017093) is [4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.
What is the SMILES notation for [4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The canonical SMILES for [4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is CS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)C4(C(F)(F)F)CC4)CC3)cc2)cc1.
What is the InChIKey of [4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The InChIKey is CMODFJFCYSSXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO4S/c1-33(30,31)21-8-4-19(5-9-21)18-2-6-20(7-3-18)32-16-17-10-14-28(15-11-17)22(29)23(12-13-23)24(25,26)27/h2-9,17H,10-16H2,1H3.
What are the key properties of [4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
[4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 481.54 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 90017093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).