[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C22H23F6N3O4S — CID 46837364

IUPAC[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1cc(C(F)(F)F)cnc1N1CCN(C(=O)c2cc(S(C)(=O)=O)ccc2OC(C)C(F)(F)F)CC1
InChIInChI=1S/C22H23F6N3O4S/c1-13-10-15(22(26,27)28)12-29-19(13)30-6-8-31(9-7-30)20(32)17-11-16(36(3,33)34)4-5-18(17)35-14(2)21(23,24)25/h4-5,10-12,14H,6-9H2,1-3H3
InChIKeyXCAKSQRXTDCBOR-UHFFFAOYSA-N
MW539.50 g/mol
LogP4.10
Rot. Bonds5

About [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 46837364) has the molecular formula C22H23F6N3O4S and a molecular weight of 539.50 g/mol. Its IUPAC name is [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID46837364
Molecular FormulaC22H23F6N3O4S
Molecular Weight539.50 g/mol
Exact Mass539.13
IUPAC Name[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1cc(C(F)(F)F)cnc1N1CCN(C(=O)c2cc(S(C)(=O)=O)ccc2OC(C)C(F)(F)F)CC1
InChIInChI=1S/C22H23F6N3O4S/c1-13-10-15(22(26,27)28)12-29-19(13)30-6-8-31(9-7-30)20(32)17-11-16(36(3,33)34)4-5-18(17)35-14(2)21(23,24)25/h4-5,10-12,14H,6-9H2,1-3H3
InChIKeyXCAKSQRXTDCBOR-UHFFFAOYSA-N
XLogP4.10
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Bitopertin
CID 24946690
(2-isobutoxy-5-(methylsulfonyl)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 11597407
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 11691531
rac-[5-Methanesulfonyl-2-(2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-[4-(6-trifluoromethylpyridin-3-yl)-piperazin-1-yl]-methanone
CID 46837246
rac-[5-Methanesulfonyl-2-(2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-[4-(5-trifluoromethylpyrimidin-2-yl)-piperazin-1-yl]-methanone
CID 46837248
Rac-[4-(3-chloro-5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-[5-methanesulfonyl-2-(2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-methanone
CID 46837365
rac-[5-Methanesulfonyl-2-(2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-[4-(5-trifluoromethylpyridin-2-yl)-piperazin-1-yl]-methanone
CID 46839300
Bitopertin R enantiomer
CID 49798777
(2-(benzyloxy)-5-(methylsulfonyl)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53319906
(S)-(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)(6-(trifluoromethyl)-1H-pyrrolo[3,4-c]pyridin-2(3H)-yl)methanone
CID 53319952
(5-(methylsulfonyl)-2-(3,3,3-trifluoropropoxy)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53323870
(2-isopropoxy-5-(methylsulfonyl)phenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53323918

Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 46837364) is [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is Cc1cc(C(F)(F)F)cnc1N1CCN(C(=O)c2cc(S(C)(=O)=O)ccc2OC(C)C(F)(F)F)CC1.
What is the InChIKey of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is XCAKSQRXTDCBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N3O4S/c1-13-10-15(22(26,27)28)12-29-19(13)30-6-8-31(9-7-30)20(32)17-11-16(36(3,33)34)4-5-18(17)35-14(2)21(23,24)25/h4-5,10-12,14H,6-9H2,1-3H3.
What are the key properties of [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 539.50 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 46837364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).