3-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol

C25H25F3N2O2 — CID 156814819

IUPAC3-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol
SMILESOCCCc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C25H25F3N2O2/c26-25(27,28)21-9-11-24(29-16-21)32-22-12-13-30(17-22)23-10-8-19(15-20(23)7-4-14-31)18-5-2-1-3-6-18/h1-3,5-6,8-11,15-16,22,31H,4,7,12-14,17H2/t22-/m0/s1
InChIKeyLCEVJGDVTOKKHS-QFIPXVFZSA-N
MW442.48 g/mol
LogP5.35
Rot. Bonds7

About 3-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol

3-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol (PubChem CID 156814819) has the molecular formula C25H25F3N2O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol
PubChem CID156814819
Molecular FormulaC25H25F3N2O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name3-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol
SMILESOCCCc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C25H25F3N2O2/c26-25(27,28)21-9-11-24(29-16-21)32-22-12-13-30(17-22)23-10-8-19(15-20(23)7-4-14-31)18-5-2-1-3-6-18/h1-3,5-6,8-11,15-16,22,31H,4,7,12-14,17H2/t22-/m0/s1
InChIKeyLCEVJGDVTOKKHS-QFIPXVFZSA-N
XLogP5.35
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol?
The IUPAC name of 3-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol (CID 156814819) is 3-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol.
What is the SMILES notation for 3-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol?
The canonical SMILES for 3-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol is OCCCc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 3-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol?
The InChIKey is LCEVJGDVTOKKHS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25F3N2O2/c26-25(27,28)21-9-11-24(29-16-21)32-22-12-13-30(17-22)23-10-8-19(15-20(23)7-4-14-31)18-5-2-1-3-6-18/h1-3,5-6,8-11,15-16,22,31H,4,7,12-14,17H2/t22-/m0/s1.
What are the key properties of 3-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol?
3-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol has a molecular weight of 442.48 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol is sourced from PubChem (CID 156814819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).