(4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one

C21H20F6N2O4S — CID 45255318

IUPAC(4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one
SMILESCC(C)([C@H]1CCN(c2ccc(C(F)(F)F)nc2)C(=O)C1)S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H20F6N2O4S/c1-19(2,34(31,32)16-5-3-4-15(11-16)33-21(25,26)27)13-8-9-29(18(30)10-13)14-6-7-17(28-12-14)20(22,23)24/h3-7,11-13H,8-10H2,1-2H3/t13-/m0/s1
InChIKeyWYRQISJGFDQHTE-ZDUSSCGKSA-N
MW510.46 g/mol
LogP4.99
Rot. Bonds5

About (4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one

(4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one (PubChem CID 45255318) has the molecular formula C21H20F6N2O4S and a molecular weight of 510.46 g/mol. Its IUPAC name is (4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one.

Molecular Properties

Compound Name(4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one
PubChem CID45255318
Molecular FormulaC21H20F6N2O4S
Molecular Weight510.46 g/mol
Exact Mass510.10
IUPAC Name(4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one
SMILESCC(C)([C@H]1CCN(c2ccc(C(F)(F)F)nc2)C(=O)C1)S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H20F6N2O4S/c1-19(2,34(31,32)16-5-3-4-15(11-16)33-21(25,26)27)13-8-9-29(18(30)10-13)14-6-7-17(28-12-14)20(22,23)24/h3-7,11-13H,8-10H2,1-2H3/t13-/m0/s1
InChIKeyWYRQISJGFDQHTE-ZDUSSCGKSA-N
XLogP4.99
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one?
The IUPAC name of (4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one (CID 45255318) is (4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one.
What is the SMILES notation for (4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one?
The canonical SMILES for (4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one is CC(C)([C@H]1CCN(c2ccc(C(F)(F)F)nc2)C(=O)C1)S(=O)(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one?
The InChIKey is WYRQISJGFDQHTE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20F6N2O4S/c1-19(2,34(31,32)16-5-3-4-15(11-16)33-21(25,26)27)13-8-9-29(18(30)10-13)14-6-7-17(28-12-14)20(22,23)24/h3-7,11-13H,8-10H2,1-2H3/t13-/m0/s1.
What are the key properties of (4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one?
(4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one has a molecular weight of 510.46 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one is sourced from PubChem (CID 45255318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).