[4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]methanone

C23H23F7N2O5S2 — CID 46207961

IUPAC[4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)(C1CCN(C(=O)c2ncc(C(F)(F)F)cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H23F7N2O5S2/c1-21(2,39(36,37)17-9-14(22(25,26)27)8-16(24)11-17)13-4-6-32(7-5-13)20(33)19-18(38(3,34)35)10-15(12-31-19)23(28,29)30/h8-13H,4-7H2,1-3H3
InChIKeyAMQLBIQDFMGAGF-UHFFFAOYSA-N
MW604.57 g/mol
LogP4.77
Rot. Bonds5

About [4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]methanone

[4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 46207961) has the molecular formula C23H23F7N2O5S2 and a molecular weight of 604.57 g/mol. Its IUPAC name is [4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID46207961
Molecular FormulaC23H23F7N2O5S2
Molecular Weight604.57 g/mol
Exact Mass604.09
IUPAC Name[4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)(C1CCN(C(=O)c2ncc(C(F)(F)F)cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H23F7N2O5S2/c1-21(2,39(36,37)17-9-14(22(25,26)27)8-16(24)11-17)13-4-6-32(7-5-13)20(33)19-18(38(3,34)35)10-15(12-31-19)23(28,29)30/h8-13H,4-7H2,1-3H3
InChIKeyAMQLBIQDFMGAGF-UHFFFAOYSA-N
XLogP4.77
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.57
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]methanone (CID 46207961) is [4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]methanone is CC(C)(C1CCN(C(=O)c2ncc(C(F)(F)F)cc2S(C)(=O)=O)CC1)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of [4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is AMQLBIQDFMGAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F7N2O5S2/c1-21(2,39(36,37)17-9-14(22(25,26)27)8-16(24)11-17)13-4-6-32(7-5-13)20(33)19-18(38(3,34)35)10-15(12-31-19)23(28,29)30/h8-13H,4-7H2,1-3H3.
What are the key properties of [4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]methanone?
[4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 604.57 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 46207961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).