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

C22H20F3N3O3 — CID 156815452

IUPAC[6-phenoxy-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol
SMILESOCc1nc(Oc2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)15-6-8-20(26-12-15)31-17-10-11-28(13-17)19-7-9-21(27-18(19)14-29)30-16-4-2-1-3-5-16/h1-9,12,17,29H,10-11,13-14H2/t17-/m0/s1
InChIKeyQRPVCWRZXONIQT-KRWDZBQOSA-N
MW431.41 g/mol
LogP4.44
Rot. Bonds6

About [6-phenoxy-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol

[6-phenoxy-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol (PubChem CID 156815452) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is [6-phenoxy-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-phenoxy-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol
PubChem CID156815452
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name[6-phenoxy-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol
SMILESOCc1nc(Oc2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)15-6-8-20(26-12-15)31-17-10-11-28(13-17)19-7-9-21(27-18(19)14-29)30-16-4-2-1-3-5-16/h1-9,12,17,29H,10-11,13-14H2/t17-/m0/s1
InChIKeyQRPVCWRZXONIQT-KRWDZBQOSA-N
XLogP4.44
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-phenoxy-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-phenoxy-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol (CID 156815452) is [6-phenoxy-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-phenoxy-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-phenoxy-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol is OCc1nc(Oc2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of [6-phenoxy-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol?
The InChIKey is QRPVCWRZXONIQT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c23-22(24,25)15-6-8-20(26-12-15)31-17-10-11-28(13-17)19-7-9-21(27-18(19)14-29)30-16-4-2-1-3-5-16/h1-9,12,17,29H,10-11,13-14H2/t17-/m0/s1.
What are the key properties of [6-phenoxy-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol?
[6-phenoxy-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol has a molecular weight of 431.41 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-phenoxy-3-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 156815452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).