1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one

C27H23F3N2O5S — CID 159715626

IUPAC1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one
SMILESO=C(CCc1ccc(O)c(-c2ccc(C(F)(F)F)cn2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C27H23F3N2O5S/c28-27(29,30)19-9-10-21(31-16-19)20-14-17(7-11-23(20)33)8-12-24(34)22-5-3-13-32(22)38(35,36)26-15-18-4-1-2-6-25(18)37-26/h1-2,4,6-7,9-11,14-16,22,33H,3,5,8,12-13H2/t22-/m0/s1
InChIKeyMZJSLMMOHTUANI-QFIPXVFZSA-N
MW544.55 g/mol
LogP5.57
Rot. Bonds7

About 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one

1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one (PubChem CID 159715626) has the molecular formula C27H23F3N2O5S and a molecular weight of 544.55 g/mol. Its IUPAC name is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one
PubChem CID159715626
Molecular FormulaC27H23F3N2O5S
Molecular Weight544.55 g/mol
Exact Mass544.13
IUPAC Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one
SMILESO=C(CCc1ccc(O)c(-c2ccc(C(F)(F)F)cn2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C27H23F3N2O5S/c28-27(29,30)19-9-10-21(31-16-19)20-14-17(7-11-23(20)33)8-12-24(34)22-5-3-13-32(22)38(35,36)26-15-18-4-1-2-6-25(18)37-26/h1-2,4,6-7,9-11,14-16,22,33H,3,5,8,12-13H2/t22-/m0/s1
InChIKeyMZJSLMMOHTUANI-QFIPXVFZSA-N
XLogP5.57
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one (CID 159715626) is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one is O=C(CCc1ccc(O)c(-c2ccc(C(F)(F)F)cn2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one?
The InChIKey is MZJSLMMOHTUANI-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H23F3N2O5S/c28-27(29,30)19-9-10-21(31-16-19)20-14-17(7-11-23(20)33)8-12-24(34)22-5-3-13-32(22)38(35,36)26-15-18-4-1-2-6-25(18)37-26/h1-2,4,6-7,9-11,14-16,22,33H,3,5,8,12-13H2/t22-/m0/s1.
What are the key properties of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one?
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one has a molecular weight of 544.55 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one is sourced from PubChem (CID 159715626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).