[6-phenyl-3-[(3S)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol

C20H18F3N3O2S — CID 156815168

IUPAC[6-phenyl-3-[(3S)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol
SMILESOCc1nc(-c2ccccc2)ccc1N1CC[C@H](Oc2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)18-12-29-19(25-18)28-14-8-9-26(10-14)17-7-6-15(24-16(17)11-27)13-4-2-1-3-5-13/h1-7,12,14,27H,8-11H2/t14-/m0/s1
InChIKeyXAIYKZBCQYUVBM-AWEZNQCLSA-N
MW421.44 g/mol
LogP4.37
Rot. Bonds5

About [6-phenyl-3-[(3S)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol

[6-phenyl-3-[(3S)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol (PubChem CID 156815168) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is [6-phenyl-3-[(3S)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-phenyl-3-[(3S)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol
PubChem CID156815168
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name[6-phenyl-3-[(3S)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol
SMILESOCc1nc(-c2ccccc2)ccc1N1CC[C@H](Oc2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)18-12-29-19(25-18)28-14-8-9-26(10-14)17-7-6-15(24-16(17)11-27)13-4-2-1-3-5-13/h1-7,12,14,27H,8-11H2/t14-/m0/s1
InChIKeyXAIYKZBCQYUVBM-AWEZNQCLSA-N
XLogP4.37
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-phenyl-3-[(3S)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-phenyl-3-[(3S)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol (CID 156815168) is [6-phenyl-3-[(3S)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-phenyl-3-[(3S)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-phenyl-3-[(3S)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol is OCc1nc(-c2ccccc2)ccc1N1CC[C@H](Oc2nc(C(F)(F)F)cs2)C1.
What is the InChIKey of [6-phenyl-3-[(3S)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol?
The InChIKey is XAIYKZBCQYUVBM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c21-20(22,23)18-12-29-19(25-18)28-14-8-9-26(10-14)17-7-6-15(24-16(17)11-27)13-4-2-1-3-5-13/h1-7,12,14,27H,8-11H2/t14-/m0/s1.
What are the key properties of [6-phenyl-3-[(3S)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol?
[6-phenyl-3-[(3S)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol has a molecular weight of 421.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-phenyl-3-[(3S)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 156815168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).