(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone;1-[6-(trifluoromethyl)-3-pyridinyl]piperazine

C32H37F6N7O4S — CID 158702966

IUPAC(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone;1-[6-(trifluoromethyl)-3-pyridinyl]piperazine
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1.FC(F)(F)c1ccc(N2CCNCC2)cn1
InChIInChI=1S/C22H25F3N4O4S.C10H12F3N3/c1-34(31,32)17-3-4-19(28-10-12-33-13-11-28)18(14-17)21(30)29-8-6-27(7-9-29)16-2-5-20(26-15-16)22(23,24)25;11-10(12,13)9-2-1-8(7-15-9)16-5-3-14-4-6-16/h2-5,14-15H,6-13H2,1H3;1-2,7,14H,3-6H2
InChIKeyIHTTUQZIPWGAIH-UHFFFAOYSA-N
MW729.75 g/mol
LogP3.81
Rot. Bonds5

About (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone;1-[6-(trifluoromethyl)-3-pyridinyl]piperazine

(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone;1-[6-(trifluoromethyl)-3-pyridinyl]piperazine (PubChem CID 158702966) has the molecular formula C32H37F6N7O4S and a molecular weight of 729.75 g/mol. Its IUPAC name is (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone;1-[6-(trifluoromethyl)-3-pyridinyl]piperazine.

Molecular Properties

Compound Name(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone;1-[6-(trifluoromethyl)-3-pyridinyl]piperazine
PubChem CID158702966
Molecular FormulaC32H37F6N7O4S
Molecular Weight729.75 g/mol
Exact Mass729.25
IUPAC Name(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone;1-[6-(trifluoromethyl)-3-pyridinyl]piperazine
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1.FC(F)(F)c1ccc(N2CCNCC2)cn1
InChIInChI=1S/C22H25F3N4O4S.C10H12F3N3/c1-34(31,32)17-3-4-19(28-10-12-33-13-11-28)18(14-17)21(30)29-8-6-27(7-9-29)16-2-5-20(26-15-16)22(23,24)25;11-10(12,13)9-2-1-8(7-15-9)16-5-3-14-4-6-16/h2-5,14-15H,6-13H2,1H3;1-2,7,14H,3-6H2
InChIKeyIHTTUQZIPWGAIH-UHFFFAOYSA-N
XLogP3.81
TPSA111.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.75
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(2-methyl-6'-((methylsulfonyl)methyl)-5'-morpholino-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide
CID 90456502
US10245267, Example 327
CID 130416822
(5-(methylsulfonyl)-2-morpholinophenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53325155
6-(4-(4-fluorobenzyl)piperazine-1-carbonyl)-N-(1-(4-(methylsulfonyl)phenyl)piperidin-4-yl)nicotinamide
CID 66710800
N-[6-methyl-5-(1-methyl-2-morpholin-4-yl-6-oxo-4-pyridinyl)-3-pyridinyl]-3-methylsulfonylbenzamide
CID 117609799
(5-Methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone
CID 11167932
(5-Methanesulfonyl-2-morpholin-4-yl-phenyl)-[4-(5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-methanone
CID 11431971
(5-Methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)pyridin-3-yl]piperazin-1-yl]methanone
CID 11488879
(5-Methylsulfonyl-2-morpholin-4-ylphenyl)-[6-(trifluoromethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]methanone
CID 57753568
(5-methylsulfonyl-2-morpholin-4-ylphenyl)-(1,1,3-trifluoro-6-methyl-3H-pyrrolo[3,4-c]pyridin-2-yl)methanone
CID 68926814
(5-Methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[2-(trifluoromethyl)pyridin-4-yl]piperazin-1-yl]methanone
CID 69804025
2-tert-butyl-N-[6-methyl-5-(1-methyl-2-morpholin-4-yl-6-oxo-4-pyridinyl)-3-pyridinyl]pyridine-4-carboxamide;3-(difluoromethyl)-N-[6-methyl-5-(1-methyl-2-morpholin-4-yl-6-oxo-4-pyridinyl)-3-pyridinyl]benzamide;2-(difluoromethyl)-N-[6-methyl-5-(1-methyl-2-morpholin-4-yl-6-oxo-4-pyridinyl)-3-pyridinyl]pyridine-4-carboxamide;1-ethyl-N-[6-methyl-5-(1-methyl-2-morpholin-4-yl-6-oxo-4-pyridinyl)-3-pyridinyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide;N-[6-methyl-5-(1-methyl-2-morpholin-4-yl-6-oxo-4-pyridinyl)-3-pyridinyl]benzamide;N-[6-methyl-5-(1-methyl-2-morpholin-4-yl-6-oxo-4-pyridinyl)-3-pyridinyl]-2-methylsulfonylpyridine-4-carboxamide;N-[6-methyl-5-(1-methyl-2-morpholin-4-yl-6-oxo-4-pyridinyl)-3-pyridinyl]-2-propan-2-ylpyridine-4-carboxamide
CID 159395106

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone;1-[6-(trifluoromethyl)-3-pyridinyl]piperazine?
The IUPAC name of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone;1-[6-(trifluoromethyl)-3-pyridinyl]piperazine (CID 158702966) is (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone;1-[6-(trifluoromethyl)-3-pyridinyl]piperazine.
What is the SMILES notation for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone;1-[6-(trifluoromethyl)-3-pyridinyl]piperazine?
The canonical SMILES for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone;1-[6-(trifluoromethyl)-3-pyridinyl]piperazine is CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1.FC(F)(F)c1ccc(N2CCNCC2)cn1.
What is the InChIKey of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone;1-[6-(trifluoromethyl)-3-pyridinyl]piperazine?
The InChIKey is IHTTUQZIPWGAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O4S.C10H12F3N3/c1-34(31,32)17-3-4-19(28-10-12-33-13-11-28)18(14-17)21(30)29-8-6-27(7-9-29)16-2-5-20(26-15-16)22(23,24)25;11-10(12,13)9-2-1-8(7-15-9)16-5-3-14-4-6-16/h2-5,14-15H,6-13H2,1H3;1-2,7,14H,3-6H2.
What are the key properties of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone;1-[6-(trifluoromethyl)-3-pyridinyl]piperazine?
(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone;1-[6-(trifluoromethyl)-3-pyridinyl]piperazine has a molecular weight of 729.75 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone;1-[6-(trifluoromethyl)-3-pyridinyl]piperazine is sourced from PubChem (CID 158702966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).