1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one

C22H22F3NO2S — CID 178137053

IUPAC1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC(c2ccc(C(F)(F)F)cc2)C1)c1ccc2c(c1)OCCS2
InChIInChI=1S/C22H22F3NO2S/c23-22(24,25)18-4-1-15(2-5-18)17-7-9-26(14-17)10-8-19(27)16-3-6-21-20(13-16)28-11-12-29-21/h1-6,13,17H,7-12,14H2
InChIKeyNQVZBTQMVCYVPC-UHFFFAOYSA-N
MW421.48 g/mol
LogP5.25
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one

1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 178137053) has the molecular formula C22H22F3NO2S and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
PubChem CID178137053
Molecular FormulaC22H22F3NO2S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC(c2ccc(C(F)(F)F)cc2)C1)c1ccc2c(c1)OCCS2
InChIInChI=1S/C22H22F3NO2S/c23-22(24,25)18-4-1-15(2-5-18)17-7-9-26(14-17)10-8-19(27)16-3-6-21-20(13-16)28-11-12-29-21/h1-6,13,17H,7-12,14H2
InChIKeyNQVZBTQMVCYVPC-UHFFFAOYSA-N
XLogP5.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.48
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 178137267
1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 178137534
1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 178137195
1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(1H-indol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 178137070
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
7-[3-[3-(4-fluorophenyl)pyrrolidin-1-yl]propanoyl]-2,3-dihydrochromen-4-one
CID 178137479
1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 178137249
1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 178137332
3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one
CID 178137482
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one
CID 178137392
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78324456
1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 178137455

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one (CID 178137053) is 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one is O=C(CCN1CCC(c2ccc(C(F)(F)F)cc2)C1)c1ccc2c(c1)OCCS2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is NQVZBTQMVCYVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2S/c23-22(24,25)18-4-1-15(2-5-18)17-7-9-26(14-17)10-8-19(27)16-3-6-21-20(13-16)28-11-12-29-21/h1-6,13,17H,7-12,14H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 421.48 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 178137053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).