1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one

C22H18F3NO2S — CID 146643637

IUPAC1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one
SMILESCCC(=O)c1cc(S)cn1CC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H18F3NO2S/c1-2-20(27)19-11-18(29)12-26(19)13-21(28)15-8-6-14(7-9-15)16-4-3-5-17(10-16)22(23,24)25/h3-12,29H,2,13H2,1H3
InChIKeyLSBUOEPZYASCAW-UHFFFAOYSA-N
MW417.45 g/mol
LogP5.94
Rot. Bonds6

About 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one

1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one (PubChem CID 146643637) has the molecular formula C22H18F3NO2S and a molecular weight of 417.45 g/mol. Its IUPAC name is 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one
PubChem CID146643637
Molecular FormulaC22H18F3NO2S
Molecular Weight417.45 g/mol
Exact Mass417.10
IUPAC Name1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one
SMILESCCC(=O)c1cc(S)cn1CC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H18F3NO2S/c1-2-20(27)19-11-18(29)12-26(19)13-21(28)15-8-6-14(7-9-15)16-4-3-5-17(10-16)22(23,24)25/h3-12,29H,2,13H2,1H3
InChIKeyLSBUOEPZYASCAW-UHFFFAOYSA-N
XLogP5.94
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.45
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one?
The IUPAC name of 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one (CID 146643637) is 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one.
What is the SMILES notation for 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one?
The canonical SMILES for 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one is CCC(=O)c1cc(S)cn1CC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one?
The InChIKey is LSBUOEPZYASCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO2S/c1-2-20(27)19-11-18(29)12-26(19)13-21(28)15-8-6-14(7-9-15)16-4-3-5-17(10-16)22(23,24)25/h3-12,29H,2,13H2,1H3.
What are the key properties of 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one?
1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one has a molecular weight of 417.45 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-4-sulfanylpyrrol-2-yl]propan-1-one is sourced from PubChem (CID 146643637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).