2-[5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]ethanol

C24H22ClF3N2O3 — CID 156814597

IUPAC2-[5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]ethanol
SMILESOCCOc1cc(-c2ccccc2Cl)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H22ClF3N2O3/c25-20-4-2-1-3-19(20)16-5-7-21(22(13-16)32-12-11-31)30-10-9-18(15-30)33-23-8-6-17(14-29-23)24(26,27)28/h1-8,13-14,18,31H,9-12,15H2/t18-/m0/s1
InChIKeyHLBAODWICPXHRG-SFHVURJKSA-N
MW478.90 g/mol
LogP5.45
Rot. Bonds7

About 2-[5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]ethanol

2-[5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]ethanol (PubChem CID 156814597) has the molecular formula C24H22ClF3N2O3 and a molecular weight of 478.90 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]ethanol
PubChem CID156814597
Molecular FormulaC24H22ClF3N2O3
Molecular Weight478.90 g/mol
Exact Mass478.13
IUPAC Name2-[5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]ethanol
SMILESOCCOc1cc(-c2ccccc2Cl)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H22ClF3N2O3/c25-20-4-2-1-3-19(20)16-5-7-21(22(13-16)32-12-11-31)30-10-9-18(15-30)33-23-8-6-17(14-29-23)24(26,27)28/h1-8,13-14,18,31H,9-12,15H2/t18-/m0/s1
InChIKeyHLBAODWICPXHRG-SFHVURJKSA-N
XLogP5.45
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.90
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]ethanol?
The IUPAC name of 2-[5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]ethanol (CID 156814597) is 2-[5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]ethanol?
The canonical SMILES for 2-[5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]ethanol is OCCOc1cc(-c2ccccc2Cl)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 2-[5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]ethanol?
The InChIKey is HLBAODWICPXHRG-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22ClF3N2O3/c25-20-4-2-1-3-19(20)16-5-7-21(22(13-16)32-12-11-31)30-10-9-18(15-30)33-23-8-6-17(14-29-23)24(26,27)28/h1-8,13-14,18,31H,9-12,15H2/t18-/m0/s1.
What are the key properties of 2-[5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]ethanol?
2-[5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]ethanol has a molecular weight of 478.90 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]ethanol is sourced from PubChem (CID 156814597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).