1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone

C19H25F3N2O3 — CID 72914351

IUPAC1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
SMILESO=C(Cc1c(F)cc(F)cc1F)N1C[C@@H](CN2CCC(O)CC2)[C@@H](CO)C1
InChIInChI=1S/C19H25F3N2O3/c20-14-5-17(21)16(18(22)6-14)7-19(27)24-9-12(13(10-24)11-25)8-23-3-1-15(26)2-4-23/h5-6,12-13,15,25-26H,1-4,7-11H2/t12-,13-/m1/s1
InChIKeyJZAHLOIHCPFVRE-CHWSQXEVSA-N
MW386.41 g/mol
LogP1.17
Rot. Bonds5

About 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone

1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone (PubChem CID 72914351) has the molecular formula C19H25F3N2O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
PubChem CID72914351
Molecular FormulaC19H25F3N2O3
Molecular Weight386.41 g/mol
Exact Mass386.18
IUPAC Name1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
SMILESO=C(Cc1c(F)cc(F)cc1F)N1C[C@@H](CN2CCC(O)CC2)[C@@H](CO)C1
InChIInChI=1S/C19H25F3N2O3/c20-14-5-17(21)16(18(22)6-14)7-19(27)24-9-12(13(10-24)11-25)8-23-3-1-15(26)2-4-23/h5-6,12-13,15,25-26H,1-4,7-11H2/t12-,13-/m1/s1
InChIKeyJZAHLOIHCPFVRE-CHWSQXEVSA-N
XLogP1.17
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone (CID 72914351) is 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone is O=C(Cc1c(F)cc(F)cc1F)N1C[C@@H](CN2CCC(O)CC2)[C@@H](CO)C1.
What is the InChIKey of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone?
The InChIKey is JZAHLOIHCPFVRE-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H25F3N2O3/c20-14-5-17(21)16(18(22)6-14)7-19(27)24-9-12(13(10-24)11-25)8-23-3-1-15(26)2-4-23/h5-6,12-13,15,25-26H,1-4,7-11H2/t12-,13-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone?
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone has a molecular weight of 386.41 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone is sourced from PubChem (CID 72914351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).