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

C24H20F3N3O2 — CID 156814422

IUPAC2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)c(CO)c1
InChIInChI=1S/C24H20F3N3O2/c25-24(26,27)19-6-8-23(29-13-19)32-20-9-10-30(14-20)22-7-5-16(11-18(22)15-31)21-4-2-1-3-17(21)12-28/h1-8,11,13,20,31H,9-10,14-15H2/t20-/m0/s1
InChIKeyHHSSJJQEKIGPGC-FQEVSTJZSA-N
MW439.44 g/mol
LogP4.79
Rot. Bonds5

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

2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile (PubChem CID 156814422) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile
PubChem CID156814422
Molecular FormulaC24H20F3N3O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)c(CO)c1
InChIInChI=1S/C24H20F3N3O2/c25-24(26,27)19-6-8-23(29-13-19)32-20-9-10-30(14-20)22-7-5-16(11-18(22)15-31)21-4-2-1-3-17(21)12-28/h1-8,11,13,20,31H,9-10,14-15H2/t20-/m0/s1
InChIKeyHHSSJJQEKIGPGC-FQEVSTJZSA-N
XLogP4.79
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
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]benzonitrile?
The IUPAC name of 2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile (CID 156814422) is 2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile?
The canonical SMILES for 2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile is N#Cc1ccccc1-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]benzonitrile?
The InChIKey is HHSSJJQEKIGPGC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c25-24(26,27)19-6-8-23(29-13-19)32-20-9-10-30(14-20)22-7-5-16(11-18(22)15-31)21-4-2-1-3-17(21)12-28/h1-8,11,13,20,31H,9-10,14-15H2/t20-/m0/s1.
What are the key properties of 2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile?
2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]benzonitrile has a molecular weight of 439.44 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 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]benzonitrile is sourced from PubChem (CID 156814422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).