[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

C15H17F3N2O2 — CID 125118534

IUPAC[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESO=C([C@H]1Cc2ccccc2CN1)N1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)14(22)5-6-20(9-14)13(21)12-7-10-3-1-2-4-11(10)8-19-12/h1-4,12,19,22H,5-9H2/t12-,14+/m1/s1
InChIKeyASAGZPWDOZODCB-OCCSQVGLSA-N
MW314.31 g/mol
LogP1.23
Rot. Bonds1

About [(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (PubChem CID 125118534) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is [(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
PubChem CID125118534
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESO=C([C@H]1Cc2ccccc2CN1)N1CC[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)14(22)5-6-20(9-14)13(21)12-7-10-3-1-2-4-11(10)8-19-12/h1-4,12,19,22H,5-9H2/t12-,14+/m1/s1
InChIKeyASAGZPWDOZODCB-OCCSQVGLSA-N
XLogP1.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-azaspiro[2.4]heptan-5-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 169157630
1,2,3,4-tetrahydroisoquinolin-3-yl-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 119280550
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63633373
(3-ethyl-3-hydroxyazetidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 107219578
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
(2,2-dimethylmorpholin-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 104896186
(3-hydroxy-4-methylpiperidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 102957156
(2,2-dimethylthiomorpholin-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119328219

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The IUPAC name of [(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (CID 125118534) is [(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.
What is the SMILES notation for [(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The canonical SMILES for [(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is O=C([C@H]1Cc2ccccc2CN1)N1CC[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of [(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The InChIKey is ASAGZPWDOZODCB-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c16-15(17,18)14(22)5-6-20(9-14)13(21)12-7-10-3-1-2-4-11(10)8-19-12/h1-4,12,19,22H,5-9H2/t12-,14+/m1/s1.
What are the key properties of [(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone has a molecular weight of 314.31 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is sourced from PubChem (CID 125118534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).