1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propan-1-one

C27H23F3N2O5S — CID 159049865

IUPAC1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propan-1-one
SMILESO=C(CCc1cccc(Oc2ccc(C(F)(F)F)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C27H23F3N2O5S/c28-27(29,30)25-13-11-21(17-31-25)36-20-7-3-5-18(15-20)10-12-23(33)22-8-4-14-32(22)38(34,35)26-16-19-6-1-2-9-24(19)37-26/h1-3,5-7,9,11,13,15-17,22H,4,8,10,12,14H2/t22-/m0/s1
InChIKeyJXDABTFDUBDREB-QFIPXVFZSA-N
MW544.55 g/mol
LogP5.99
Rot. Bonds8

About 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propan-1-one

1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propan-1-one (PubChem CID 159049865) 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-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propan-1-one
PubChem CID159049865
Molecular FormulaC27H23F3N2O5S
Molecular Weight544.55 g/mol
Exact Mass544.13
IUPAC Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propan-1-one
SMILESO=C(CCc1cccc(Oc2ccc(C(F)(F)F)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C27H23F3N2O5S/c28-27(29,30)25-13-11-21(17-31-25)36-20-7-3-5-18(15-20)10-12-23(33)22-8-4-14-32(22)38(34,35)26-16-19-6-1-2-9-24(19)37-26/h1-3,5-7,9,11,13,15-17,22H,4,8,10,12,14H2/t22-/m0/s1
InChIKeyJXDABTFDUBDREB-QFIPXVFZSA-N
XLogP5.99
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one
CID 147916376
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 147006050
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(2-chloro-4-pyridinyl)propan-1-one
CID 157123200
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]phenyl]propan-1-one
CID 159629471
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(3-benzylsulfinylphenyl)propan-1-one
CID 149387648
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one
CID 159715626
1-[1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one
CID 157157094
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one
CID 159737730
3-[3-[[6-(dimethylamino)-2-pyridinyl]methoxy]phenyl]-1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one
CID 160980722
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122685777
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 147726043
1-[(2S)-1-(1-benzofuran-2-ylsulfonothioyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrazin-2-yl]-2-pyridinyl]propan-1-one
CID 161042814

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propan-1-one (CID 159049865) is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propan-1-one is O=C(CCc1cccc(Oc2ccc(C(F)(F)F)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propan-1-one?
The InChIKey is JXDABTFDUBDREB-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H23F3N2O5S/c28-27(29,30)25-13-11-21(17-31-25)36-20-7-3-5-18(15-20)10-12-23(33)22-8-4-14-32(22)38(34,35)26-16-19-6-1-2-9-24(19)37-26/h1-3,5-7,9,11,13,15-17,22H,4,8,10,12,14H2/t22-/m0/s1.
What are the key properties of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propan-1-one?
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propan-1-one has a molecular weight of 544.55 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 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-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propan-1-one is sourced from PubChem (CID 159049865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).