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

C26H27F3N2O2 — CID 156814407

IUPAC3-[5-(2-methylphenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol
SMILESCc1ccccc1-c1ccc(N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)c(CCCO)c1
InChIInChI=1S/C26H27F3N2O2/c1-18-5-2-3-7-23(18)19-8-10-24(20(15-19)6-4-14-32)31-13-12-22(17-31)33-25-11-9-21(16-30-25)26(27,28)29/h2-3,5,7-11,15-16,22,32H,4,6,12-14,17H2,1H3/t22-/m0/s1
InChIKeyOIEFQIMZLKGDJI-QFIPXVFZSA-N
MW456.51 g/mol
LogP5.66
Rot. Bonds7

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

3-[5-(2-methylphenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol (PubChem CID 156814407) has the molecular formula C26H27F3N2O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 3-[5-(2-methylphenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[5-(2-methylphenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol
PubChem CID156814407
Molecular FormulaC26H27F3N2O2
Molecular Weight456.51 g/mol
Exact Mass456.20
IUPAC Name3-[5-(2-methylphenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol
SMILESCc1ccccc1-c1ccc(N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)c(CCCO)c1
InChIInChI=1S/C26H27F3N2O2/c1-18-5-2-3-7-23(18)19-8-10-24(20(15-19)6-4-14-32)31-13-12-22(17-31)33-25-11-9-21(16-30-25)26(27,28)29/h2-3,5,7-11,15-16,22,32H,4,6,12-14,17H2,1H3/t22-/m0/s1
InChIKeyOIEFQIMZLKGDJI-QFIPXVFZSA-N
XLogP5.66
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methylphenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol?
The IUPAC name of 3-[5-(2-methylphenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol (CID 156814407) is 3-[5-(2-methylphenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol.
What is the SMILES notation for 3-[5-(2-methylphenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol?
The canonical SMILES for 3-[5-(2-methylphenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol is Cc1ccccc1-c1ccc(N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)c(CCCO)c1.
What is the InChIKey of 3-[5-(2-methylphenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol?
The InChIKey is OIEFQIMZLKGDJI-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27F3N2O2/c1-18-5-2-3-7-23(18)19-8-10-24(20(15-19)6-4-14-32)31-13-12-22(17-31)33-25-11-9-21(16-30-25)26(27,28)29/h2-3,5,7-11,15-16,22,32H,4,6,12-14,17H2,1H3/t22-/m0/s1.
What are the key properties of 3-[5-(2-methylphenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol?
3-[5-(2-methylphenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol has a molecular weight of 456.51 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methylphenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]propan-1-ol is sourced from PubChem (CID 156814407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).