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

C27H32F3N3O3 — CID 148957202

IUPAC1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one
SMILESO=C(CC1CN(C2CCOC2)C[C@@H]1OCc1cccnc1)CN1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C27H32F3N3O3/c28-27(29,30)23-4-3-20-5-8-32(13-21(20)10-23)15-25(34)11-22-14-33(24-6-9-35-18-24)16-26(22)36-17-19-2-1-7-31-12-19/h1-4,7,10,12,22,24,26H,5-6,8-9,11,13-18H2/t22?,24?,26-/m0/s1
InChIKeyPRCGGDXKRZRUEL-GNCHDMCWSA-N
MW503.57 g/mol
LogP3.72
Rot. Bonds8

About 1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethoxy)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-ylmethoxy)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one (PubChem CID 148957202) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethoxy)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-ylmethoxy)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one
PubChem CID148957202
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Name1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one
SMILESO=C(CC1CN(C2CCOC2)C[C@@H]1OCc1cccnc1)CN1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C27H32F3N3O3/c28-27(29,30)23-4-3-20-5-8-32(13-21(20)10-23)15-25(34)11-22-14-33(24-6-9-35-18-24)16-26(22)36-17-19-2-1-7-31-12-19/h1-4,7,10,12,22,24,26H,5-6,8-9,11,13-18H2/t22?,24?,26-/m0/s1
InChIKeyPRCGGDXKRZRUEL-GNCHDMCWSA-N
XLogP3.72
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 53.72
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-ylmethoxy)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-ylmethoxy)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one (CID 148957202) is 1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethoxy)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-ylmethoxy)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-ylmethoxy)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one is O=C(CC1CN(C2CCOC2)C[C@@H]1OCc1cccnc1)CN1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 1-[(4R)-1-(oxolan-3-yl)-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one?
The InChIKey is PRCGGDXKRZRUEL-GNCHDMCWSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c28-27(29,30)23-4-3-20-5-8-32(13-21(20)10-23)15-25(34)11-22-14-33(24-6-9-35-18-24)16-26(22)36-17-19-2-1-7-31-12-19/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-ylmethoxy)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-ylmethoxy)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one has a molecular weight of 503.57 g/mol, XLogP of 3.72, 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-ylmethoxy)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one is sourced from PubChem (CID 148957202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).