(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C23H26F3N3O4S — CID 44580384

IUPAC(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C23H26F3N3O4S/c1-34(31,32)19-6-7-21(28-12-14-33-15-13-28)20(16-19)22(30)29-10-8-27(9-11-29)18-4-2-17(3-5-18)23(24,25)26/h2-7,16H,8-15H2,1H3
InChIKeyLZYCKSLPUOUELF-UHFFFAOYSA-N
MW497.54 g/mol
LogP2.91
Rot. Bonds4

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

(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 44580384) has the molecular formula C23H26F3N3O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID44580384
Molecular FormulaC23H26F3N3O4S
Molecular Weight497.54 g/mol
Exact Mass497.16
IUPAC Name(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C23H26F3N3O4S/c1-34(31,32)19-6-7-21(28-12-14-33-15-13-28)20(16-19)22(30)29-10-8-27(9-11-29)18-4-2-17(3-5-18)23(24,25)26/h2-7,16H,8-15H2,1H3
InChIKeyLZYCKSLPUOUELF-UHFFFAOYSA-N
XLogP2.91
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 44580384) is (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is LZYCKSLPUOUELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4S/c1-34(31,32)19-6-7-21(28-12-14-33-15-13-28)20(16-19)22(30)29-10-8-27(9-11-29)18-4-2-17(3-5-18)23(24,25)26/h2-7,16H,8-15H2,1H3.
What are the key properties of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 497.54 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 44580384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).