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

C24H23F3N2O3 — CID 156815238

IUPAC[4-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol
SMILESOCc1ccc(-c2ccc(N3CC[C@H](Oc4ccc(C(F)(F)F)cn4)C3)c(CO)c2)cc1
InChIInChI=1S/C24H23F3N2O3/c25-24(26,27)20-6-8-23(28-12-20)32-21-9-10-29(13-21)22-7-5-18(11-19(22)15-31)17-3-1-16(14-30)2-4-17/h1-8,11-12,21,30-31H,9-10,13-15H2/t21-/m0/s1
InChIKeyZLJQQWNBDAVMLX-NRFANRHFSA-N
MW444.45 g/mol
LogP4.41
Rot. Bonds6

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

[4-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol (PubChem CID 156815238) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is [4-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol
PubChem CID156815238
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Name[4-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol
SMILESOCc1ccc(-c2ccc(N3CC[C@H](Oc4ccc(C(F)(F)F)cn4)C3)c(CO)c2)cc1
InChIInChI=1S/C24H23F3N2O3/c25-24(26,27)20-6-8-23(28-12-20)32-21-9-10-29(13-21)22-7-5-18(11-19(22)15-31)17-3-1-16(14-30)2-4-17/h1-8,11-12,21,30-31H,9-10,13-15H2/t21-/m0/s1
InChIKeyZLJQQWNBDAVMLX-NRFANRHFSA-N
XLogP4.41
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol?
The IUPAC name of [4-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol (CID 156815238) is [4-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol.
What is the SMILES notation for [4-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol?
The canonical SMILES for [4-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol is OCc1ccc(-c2ccc(N3CC[C@H](Oc4ccc(C(F)(F)F)cn4)C3)c(CO)c2)cc1.
What is the InChIKey of [4-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol?
The InChIKey is ZLJQQWNBDAVMLX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c25-24(26,27)20-6-8-23(28-12-20)32-21-9-10-29(13-21)22-7-5-18(11-19(22)15-31)17-3-1-16(14-30)2-4-17/h1-8,11-12,21,30-31H,9-10,13-15H2/t21-/m0/s1.
What are the key properties of [4-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol?
[4-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol has a molecular weight of 444.45 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol is sourced from PubChem (CID 156815238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).