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

C25H23F3N2O3 — CID 156814545

IUPAC1-[2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc(N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)c(CO)c1
InChIInChI=1S/C25H23F3N2O3/c1-16(32)21-4-2-3-5-22(21)17-6-8-23(18(12-17)15-31)30-11-10-20(14-30)33-24-9-7-19(13-29-24)25(26,27)28/h2-9,12-13,20,31H,10-11,14-15H2,1H3/t20-/m0/s1
InChIKeyXNCWNJYOJDLUPC-FQEVSTJZSA-N
MW456.46 g/mol
LogP5.12
Rot. Bonds6

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

1-[2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]ethanone (PubChem CID 156814545) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 1-[2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]ethanone
PubChem CID156814545
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name1-[2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc(N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)c(CO)c1
InChIInChI=1S/C25H23F3N2O3/c1-16(32)21-4-2-3-5-22(21)17-6-8-23(18(12-17)15-31)30-11-10-20(14-30)33-24-9-7-19(13-29-24)25(26,27)28/h2-9,12-13,20,31H,10-11,14-15H2,1H3/t20-/m0/s1
InChIKeyXNCWNJYOJDLUPC-FQEVSTJZSA-N
XLogP5.12
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]ethanone?
The IUPAC name of 1-[2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]ethanone (CID 156814545) is 1-[2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc(N2CC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)c(CO)c1.
What is the InChIKey of 1-[2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]ethanone?
The InChIKey is XNCWNJYOJDLUPC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-16(32)21-4-2-3-5-22(21)17-6-8-23(18(12-17)15-31)30-11-10-20(14-30)33-24-9-7-19(13-29-24)25(26,27)28/h2-9,12-13,20,31H,10-11,14-15H2,1H3/t20-/m0/s1.
What are the key properties of 1-[2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]ethanone?
1-[2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]ethanone has a molecular weight of 456.46 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(hydroxymethyl)-4-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenyl]phenyl]ethanone is sourced from PubChem (CID 156814545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).