[4-(2-ethylphenoxy)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol

C25H25F3N2O3 — CID 156814599

IUPAC[4-(2-ethylphenoxy)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol
SMILESCCc1ccccc1Oc1ccc(CO)c(N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)c1
InChIInChI=1S/C25H25F3N2O3/c1-2-17-5-3-4-6-23(17)32-20-9-7-18(16-31)22(13-20)30-12-11-21(15-30)33-24-10-8-19(14-29-24)25(26,27)28/h3-10,13-14,21,31H,2,11-12,15-16H2,1H3/t21-/m0/s1
InChIKeyWFDFAGLZCYUADA-NRFANRHFSA-N
MW458.48 g/mol
LogP5.61
Rot. Bonds7

About [4-(2-ethylphenoxy)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol

[4-(2-ethylphenoxy)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol (PubChem CID 156814599) has the molecular formula C25H25F3N2O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is [4-(2-ethylphenoxy)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-(2-ethylphenoxy)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol
PubChem CID156814599
Molecular FormulaC25H25F3N2O3
Molecular Weight458.48 g/mol
Exact Mass458.18
IUPAC Name[4-(2-ethylphenoxy)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol
SMILESCCc1ccccc1Oc1ccc(CO)c(N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)c1
InChIInChI=1S/C25H25F3N2O3/c1-2-17-5-3-4-6-23(17)32-20-9-7-18(16-31)22(13-20)30-12-11-21(15-30)33-24-10-8-19(14-29-24)25(26,27)28/h3-10,13-14,21,31H,2,11-12,15-16H2,1H3/t21-/m0/s1
InChIKeyWFDFAGLZCYUADA-NRFANRHFSA-N
XLogP5.61
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethylphenoxy)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol?
The IUPAC name of [4-(2-ethylphenoxy)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol (CID 156814599) is [4-(2-ethylphenoxy)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol.
What is the SMILES notation for [4-(2-ethylphenoxy)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol?
The canonical SMILES for [4-(2-ethylphenoxy)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol is CCc1ccccc1Oc1ccc(CO)c(N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)c1.
What is the InChIKey of [4-(2-ethylphenoxy)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol?
The InChIKey is WFDFAGLZCYUADA-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25F3N2O3/c1-2-17-5-3-4-6-23(17)32-20-9-7-18(16-31)22(13-20)30-12-11-21(15-30)33-24-10-8-19(14-29-24)25(26,27)28/h3-10,13-14,21,31H,2,11-12,15-16H2,1H3/t21-/m0/s1.
What are the key properties of [4-(2-ethylphenoxy)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol?
[4-(2-ethylphenoxy)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol has a molecular weight of 458.48 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethylphenoxy)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol is sourced from PubChem (CID 156814599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).