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

C24H22F3NO2 — CID 166004205

IUPAC[5-phenyl-2-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]methanol
SMILESOCc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H22F3NO2/c25-24(26,27)20-7-9-21(10-8-20)30-22-12-13-28(15-22)23-11-6-18(14-19(23)16-29)17-4-2-1-3-5-17/h1-11,14,22,29H,12-13,15-16H2/t22-/m0/s1
InChIKeyPOPKWWXTQMALBV-QFIPXVFZSA-N
MW413.44 g/mol
LogP5.52
Rot. Bonds5

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

[5-phenyl-2-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]methanol (PubChem CID 166004205) has the molecular formula C24H22F3NO2 and a molecular weight of 413.44 g/mol. Its IUPAC name is [5-phenyl-2-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]methanol.

Molecular Properties

Compound Name[5-phenyl-2-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]methanol
PubChem CID166004205
Molecular FormulaC24H22F3NO2
Molecular Weight413.44 g/mol
Exact Mass413.16
IUPAC Name[5-phenyl-2-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]methanol
SMILESOCc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H22F3NO2/c25-24(26,27)20-7-9-21(10-8-20)30-22-12-13-28(15-22)23-11-6-18(14-19(23)16-29)17-4-2-1-3-5-17/h1-11,14,22,29H,12-13,15-16H2/t22-/m0/s1
InChIKeyPOPKWWXTQMALBV-QFIPXVFZSA-N
XLogP5.52
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(3S)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]-5-phenylphenyl]methanol
CID 167577678
3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774681
N-methyl-5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]aniline
CID 175337456
2-[3-(hydroxymethyl)-4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]-N,N-dimethylbenzamide
CID 156815285
6-[1-[2-(hydroxymethyl)-4-phenylphenyl]pyrrolidin-3-yl]oxy-N-methylpyridine-3-carboxamide
CID 166683269
1-[5-phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]ethanol
CID 170313406
(5-phenyl-2-pyrrolidin-1-ylphenyl)methanol;5-(trifluoromethyl)-1H-pyridin-2-one
CID 156814432
[4-(2-methylphenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]methanol
CID 156814470
5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzenesulfonamide
CID 166004444
[4-[4-[(3S)-3-[(1E,3E)-1-amino-5,5,5-trifluoro-4-methylpenta-1,3-dienoxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]phenyl]methanol
CID 156814518
5-phenyl-2-[3-[6-(trifluoromethyl)pyridazin-3-yl]oxypyrrolidin-1-yl]benzonitrile
CID 170313311
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309

Frequently Asked Questions

What is the IUPAC name of [5-phenyl-2-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]methanol?
The IUPAC name of [5-phenyl-2-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]methanol (CID 166004205) is [5-phenyl-2-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]methanol.
What is the SMILES notation for [5-phenyl-2-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]methanol?
The canonical SMILES for [5-phenyl-2-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]methanol is OCc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [5-phenyl-2-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]methanol?
The InChIKey is POPKWWXTQMALBV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22F3NO2/c25-24(26,27)20-7-9-21(10-8-20)30-22-12-13-28(15-22)23-11-6-18(14-19(23)16-29)17-4-2-1-3-5-17/h1-11,14,22,29H,12-13,15-16H2/t22-/m0/s1.
What are the key properties of [5-phenyl-2-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]methanol?
[5-phenyl-2-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]methanol has a molecular weight of 413.44 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-phenyl-2-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]methanol is sourced from PubChem (CID 166004205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).