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

C22H24F4N4O4S — CID 11443733

IUPAC[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3F)CC2)c1
InChIInChI=1S/C22H24F4N4O4S/c1-35(32,33)16-2-3-19(28-8-10-34-11-9-28)17(13-16)21(31)30-6-4-29(5-7-30)20-18(23)12-15(14-27-20)22(24,25)26/h2-3,12-14H,4-11H2,1H3
InChIKeyYDCMGXNXDXRORN-UHFFFAOYSA-N
MW516.52 g/mol
LogP2.44
Rot. Bonds4

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

[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone (PubChem CID 11443733) has the molecular formula C22H24F4N4O4S and a molecular weight of 516.52 g/mol. Its IUPAC name is [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone
PubChem CID11443733
Molecular FormulaC22H24F4N4O4S
Molecular Weight516.52 g/mol
Exact Mass516.15
IUPAC Name[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3F)CC2)c1
InChIInChI=1S/C22H24F4N4O4S/c1-35(32,33)16-2-3-19(28-8-10-34-11-9-28)17(13-16)21(31)30-6-4-29(5-7-30)20-18(23)12-15(14-27-20)22(24,25)26/h2-3,12-14H,4-11H2,1H3
InChIKeyYDCMGXNXDXRORN-UHFFFAOYSA-N
XLogP2.44
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone?
The IUPAC name of [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone (CID 11443733) is [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone.
What is the SMILES notation for [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone?
The canonical SMILES for [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone is CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3F)CC2)c1.
What is the InChIKey of [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone?
The InChIKey is YDCMGXNXDXRORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N4O4S/c1-35(32,33)16-2-3-19(28-8-10-34-11-9-28)17(13-16)21(31)30-6-4-29(5-7-30)20-18(23)12-15(14-27-20)22(24,25)26/h2-3,12-14H,4-11H2,1H3.
What are the key properties of [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone?
[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone has a molecular weight of 516.52 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone is sourced from PubChem (CID 11443733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).