(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C22H25F3N4O4S — CID 11306556

IUPAC(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)c1
InChIInChI=1S/C22H25F3N4O4S/c1-34(31,32)16-5-6-18(27-11-13-33-14-12-27)17(15-16)21(30)29-9-7-28(8-10-29)20-4-2-3-19(26-20)22(23,24)25/h2-6,15H,7-14H2,1H3
InChIKeyJQUWQNZBBPFTEG-UHFFFAOYSA-N
MW498.53 g/mol
LogP2.30
Rot. Bonds4

About (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 11306556) has the molecular formula C22H25F3N4O4S and a molecular weight of 498.53 g/mol. Its IUPAC name is (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID11306556
Molecular FormulaC22H25F3N4O4S
Molecular Weight498.53 g/mol
Exact Mass498.15
IUPAC Name(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)c1
InChIInChI=1S/C22H25F3N4O4S/c1-34(31,32)16-5-6-18(27-11-13-33-14-12-27)17(15-16)21(30)29-9-7-28(8-10-29)20-4-2-3-19(26-20)22(23,24)25/h2-6,15H,7-14H2,1H3
InChIKeyJQUWQNZBBPFTEG-UHFFFAOYSA-N
XLogP2.30
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 11306556) is (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)c1.
What is the InChIKey of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is JQUWQNZBBPFTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O4S/c1-34(31,32)16-5-6-18(27-11-13-33-14-12-27)17(15-16)21(30)29-9-7-28(8-10-29)20-4-2-3-19(26-20)22(23,24)25/h2-6,15H,7-14H2,1H3.
What are the key properties of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 498.53 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11306556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).