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

C22H25F3N4O4S — CID 11431971

IUPAC(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C22H25F3N4O4S/c1-34(31,32)17-3-4-19(27-10-12-33-13-11-27)18(14-17)21(30)29-8-6-28(7-9-29)20-5-2-16(15-26-20)22(23,24)25/h2-5,14-15H,6-13H2,1H3
InChIKeyIJOFGCRLYVVMAL-UHFFFAOYSA-N
MW498.53 g/mol
LogP2.30
Rot. Bonds4

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

(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 11431971) 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-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID11431971
Molecular FormulaC22H25F3N4O4S
Molecular Weight498.53 g/mol
Exact Mass498.15
IUPAC Name(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C22H25F3N4O4S/c1-34(31,32)17-3-4-19(27-10-12-33-13-11-27)18(14-17)21(30)29-8-6-28(7-9-29)20-5-2-16(15-26-20)22(23,24)25/h2-5,14-15H,6-13H2,1H3
InChIKeyIJOFGCRLYVVMAL-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-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 11431971) is (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1.
What is the InChIKey of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is IJOFGCRLYVVMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O4S/c1-34(31,32)17-3-4-19(27-10-12-33-13-11-27)18(14-17)21(30)29-8-6-28(7-9-29)20-5-2-16(15-26-20)22(23,24)25/h2-5,14-15H,6-13H2,1H3.
What are the key properties of (5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(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-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11431971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).