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

C21H20ClF6N3O4S — CID 46837365

IUPAC[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
SMILESCC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)C(F)(F)F
InChIInChI=1S/C21H20ClF6N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3
InChIKeyUBTBYWQGFUUODC-UHFFFAOYSA-N
MW559.92 g/mol
LogP4.45
Rot. Bonds5

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

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone (PubChem CID 46837365) has the molecular formula C21H20ClF6N3O4S and a molecular weight of 559.92 g/mol. Its IUPAC name is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
PubChem CID46837365
Molecular FormulaC21H20ClF6N3O4S
Molecular Weight559.92 g/mol
Exact Mass559.08
IUPAC Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
SMILESCC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)C(F)(F)F
InChIInChI=1S/C21H20ClF6N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3
InChIKeyUBTBYWQGFUUODC-UHFFFAOYSA-N
XLogP4.45
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.92
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Bitopertin
CID 24946690
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-[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-[(2S)-3,3-dimethylbutan-2-yl]oxy-5-methylsulfonylphenyl]-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 44184875
[5-Methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone
CID 46837247
rac-[5-Methanesulfonyl-2-(2,2,2-trifluoro-1-methyl-ethoxy)-phenyl]-[4-(2-trifluoromethylpyrimidin-5-yl)-piperazin-1-yl]-methanone
CID 46837249
[5-Methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[4-[3-methyl-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone
CID 46837364
[2-[(2R)-3,3-dimethylbutan-2-yl]oxy-5-methylsulfonylphenyl]-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 70685518
N-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-thiazinan-1-ylidene]-2-methoxybenzamide
CID 2821306
Bitopertin (R enantiomer)
CID 46837366

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone?
The IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone (CID 46837365) is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone.
What is the SMILES notation for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone?
The canonical SMILES for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone is CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)C(F)(F)F.
What is the InChIKey of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone?
The InChIKey is UBTBYWQGFUUODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF6N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3.
What are the key properties of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone?
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone has a molecular weight of 559.92 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone is sourced from PubChem (CID 46837365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).