methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one

C21H22F6N2O3S — CID 159745995

IUPACmethane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
SMILESC.CC(C)([C@H]1CC(=O)N(c2ccc(C(F)(F)F)cn2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F6N2O3S.CH4/c1-18(2,32(30,31)15-5-3-4-12(8-15)19(21,22)23)14-9-17(29)28(11-14)16-7-6-13(10-27-16)20(24,25)26;/h3-8,10,14H,9,11H2,1-2H3;1H4/t14-;/m0./s1
InChIKeyNDAZRYJJAZWAKF-UQKRIMTDSA-N
MW496.47 g/mol
LogP5.36
Rot. Bonds4

About methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one

methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one (PubChem CID 159745995) has the molecular formula C21H22F6N2O3S and a molecular weight of 496.47 g/mol. Its IUPAC name is methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Namemethane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
PubChem CID159745995
Molecular FormulaC21H22F6N2O3S
Molecular Weight496.47 g/mol
Exact Mass496.13
IUPAC Namemethane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
SMILESC.CC(C)([C@H]1CC(=O)N(c2ccc(C(F)(F)F)cn2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F6N2O3S.CH4/c1-18(2,32(30,31)15-5-3-4-12(8-15)19(21,22)23)14-9-17(29)28(11-14)16-7-6-13(10-27-16)20(24,25)26;/h3-8,10,14H,9,11H2,1-2H3;1H4/t14-;/m0./s1
InChIKeyNDAZRYJJAZWAKF-UQKRIMTDSA-N
XLogP5.36
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one (CID 159745995) is methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one is C.CC(C)([C@H]1CC(=O)N(c2ccc(C(F)(F)F)cn2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is NDAZRYJJAZWAKF-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H18F6N2O3S.CH4/c1-18(2,32(30,31)15-5-3-4-12(8-15)19(21,22)23)14-9-17(29)28(11-14)16-7-6-13(10-27-16)20(24,25)26;/h3-8,10,14H,9,11H2,1-2H3;1H4/t14-;/m0./s1.
What are the key properties of methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 496.47 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(4S)-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 159745995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).