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

C24H23F3N2O3 — CID 156814609

IUPAC[2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol
SMILESOCc1ccccc1-c1ccc(N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)c(CO)c1
InChIInChI=1S/C24H23F3N2O3/c25-24(26,27)19-6-8-23(28-12-19)32-20-9-10-29(13-20)22-7-5-16(11-18(22)15-31)21-4-2-1-3-17(21)14-30/h1-8,11-12,20,30-31H,9-10,13-15H2/t20-/m0/s1
InChIKeySYQGQNWVQCAFQR-FQEVSTJZSA-N
MW444.45 g/mol
LogP4.41
Rot. Bonds6

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

[2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol (PubChem CID 156814609) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is [2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol.

Molecular Properties

Compound Name[2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol
PubChem CID156814609
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Name[2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol
SMILESOCc1ccccc1-c1ccc(N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)c(CO)c1
InChIInChI=1S/C24H23F3N2O3/c25-24(26,27)19-6-8-23(28-12-19)32-20-9-10-29(13-20)22-7-5-16(11-18(22)15-31)21-4-2-1-3-17(21)14-30/h1-8,11-12,20,30-31H,9-10,13-15H2/t20-/m0/s1
InChIKeySYQGQNWVQCAFQR-FQEVSTJZSA-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 [2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol?
The IUPAC name of [2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol (CID 156814609) is [2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol.
What is the SMILES notation for [2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol?
The canonical SMILES for [2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol is OCc1ccccc1-c1ccc(N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)c(CO)c1.
What is the InChIKey of [2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol?
The InChIKey is SYQGQNWVQCAFQR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c25-24(26,27)19-6-8-23(28-12-19)32-20-9-10-29(13-20)22-7-5-16(11-18(22)15-31)21-4-2-1-3-17(21)14-30/h1-8,11-12,20,30-31H,9-10,13-15H2/t20-/m0/s1.
What are the key properties of [2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol?
[2-[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 [2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]methanol is sourced from PubChem (CID 156814609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).