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

C21H19F7N2O3S — CID 45254111

IUPAC(4S)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one
SMILESCC(C)([C@H]1CCN(c2ccc(C(F)(F)F)cn2)C(=O)C1)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F7N2O3S/c1-19(2,34(32,33)16-8-14(21(26,27)28)7-15(22)10-16)12-5-6-30(18(31)9-12)17-4-3-13(11-29-17)20(23,24)25/h3-4,7-8,10-12H,5-6,9H2,1-2H3/t12-/m0/s1
InChIKeyZZNMHTUZIDMSIO-LBPRGKRZSA-N
MW512.45 g/mol
LogP5.25
Rot. Bonds4

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

(4S)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one (PubChem CID 45254111) has the molecular formula C21H19F7N2O3S and a molecular weight of 512.45 g/mol. Its IUPAC name is (4S)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one.

Molecular Properties

Compound Name(4S)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one
PubChem CID45254111
Molecular FormulaC21H19F7N2O3S
Molecular Weight512.45 g/mol
Exact Mass512.10
IUPAC Name(4S)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one
SMILESCC(C)([C@H]1CCN(c2ccc(C(F)(F)F)cn2)C(=O)C1)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F7N2O3S/c1-19(2,34(32,33)16-8-14(21(26,27)28)7-15(22)10-16)12-5-6-30(18(31)9-12)17-4-3-13(11-29-17)20(23,24)25/h3-4,7-8,10-12H,5-6,9H2,1-2H3/t12-/m0/s1
InChIKeyZZNMHTUZIDMSIO-LBPRGKRZSA-N
XLogP5.25
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.45
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one?
The IUPAC name of (4S)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one (CID 45254111) is (4S)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one.
What is the SMILES notation for (4S)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one?
The canonical SMILES for (4S)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one is CC(C)([C@H]1CCN(c2ccc(C(F)(F)F)cn2)C(=O)C1)S(=O)(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (4S)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one?
The InChIKey is ZZNMHTUZIDMSIO-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19F7N2O3S/c1-19(2,34(32,33)16-8-14(21(26,27)28)7-15(22)10-16)12-5-6-30(18(31)9-12)17-4-3-13(11-29-17)20(23,24)25/h3-4,7-8,10-12H,5-6,9H2,1-2H3/t12-/m0/s1.
What are the key properties of (4S)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one?
(4S)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one has a molecular weight of 512.45 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-2-one is sourced from PubChem (CID 45254111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).