1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethylsulfanyl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one

C27H32F3N3O2S — CID 158991341

IUPAC1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethylsulfanyl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one
SMILESO=C(CC1CN(C2CCOC2)C[C@@H]1SCc1cccnc1)CN1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C27H32F3N3O2S/c28-27(29,30)23-4-3-20-5-8-32(13-21(20)10-23)15-25(34)11-22-14-33(24-6-9-35-17-24)16-26(22)36-18-19-2-1-7-31-12-19/h1-4,7,10,12,22,24,26H,5-6,8-9,11,13-18H2/t22?,24?,26-/m0/s1
InChIKeyJQEUUKOCIOPZNP-GNCHDMCWSA-N
MW519.63 g/mol
LogP4.44
Rot. Bonds8

About 1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethylsulfanyl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one

1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethylsulfanyl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one (PubChem CID 158991341) has the molecular formula C27H32F3N3O2S and a molecular weight of 519.63 g/mol. Its IUPAC name is 1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethylsulfanyl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethylsulfanyl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one
PubChem CID158991341
Molecular FormulaC27H32F3N3O2S
Molecular Weight519.63 g/mol
Exact Mass519.22
IUPAC Name1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethylsulfanyl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one
SMILESO=C(CC1CN(C2CCOC2)C[C@@H]1SCc1cccnc1)CN1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C27H32F3N3O2S/c28-27(29,30)23-4-3-20-5-8-32(13-21(20)10-23)15-25(34)11-22-14-33(24-6-9-35-17-24)16-26(22)36-18-19-2-1-7-31-12-19/h1-4,7,10,12,22,24,26H,5-6,8-9,11,13-18H2/t22?,24?,26-/m0/s1
InChIKeyJQEUUKOCIOPZNP-GNCHDMCWSA-N
XLogP4.44
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethylsulfanyl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one?
The IUPAC name of 1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethylsulfanyl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one (CID 158991341) is 1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethylsulfanyl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one.
What is the SMILES notation for 1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethylsulfanyl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one?
The canonical SMILES for 1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethylsulfanyl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one is O=C(CC1CN(C2CCOC2)C[C@@H]1SCc1cccnc1)CN1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethylsulfanyl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one?
The InChIKey is JQEUUKOCIOPZNP-GNCHDMCWSA-N. The full InChI is InChI=1S/C27H32F3N3O2S/c28-27(29,30)23-4-3-20-5-8-32(13-21(20)10-23)15-25(34)11-22-14-33(24-6-9-35-17-24)16-26(22)36-18-19-2-1-7-31-12-19/h1-4,7,10,12,22,24,26H,5-6,8-9,11,13-18H2/t22?,24?,26-/m0/s1.
What are the key properties of 1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethylsulfanyl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one?
1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethylsulfanyl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one has a molecular weight of 519.63 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethylsulfanyl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one is sourced from PubChem (CID 158991341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).