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

C19H26ClFN2O3 — CID 72927806

IUPAC2-(2-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1Cl)N1C[C@@H](CN2CCC(O)CC2)[C@@H](CO)C1
InChIInChI=1S/C19H26ClFN2O3/c20-18-8-16(21)2-1-13(18)7-19(26)23-10-14(15(11-23)12-24)9-22-5-3-17(25)4-6-22/h1-2,8,14-15,17,24-25H,3-7,9-12H2/t14-,15-/m1/s1
InChIKeyJJXZVAMFTNZDSO-HUUCEWRRSA-N
MW384.88 g/mol
LogP1.55
Rot. Bonds5

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

2-(2-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 72927806) has the molecular formula C19H26ClFN2O3 and a molecular weight of 384.88 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID72927806
Molecular FormulaC19H26ClFN2O3
Molecular Weight384.88 g/mol
Exact Mass384.16
IUPAC Name2-(2-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1Cl)N1C[C@@H](CN2CCC(O)CC2)[C@@H](CO)C1
InChIInChI=1S/C19H26ClFN2O3/c20-18-8-16(21)2-1-13(18)7-19(26)23-10-14(15(11-23)12-24)9-22-5-3-17(25)4-6-22/h1-2,8,14-15,17,24-25H,3-7,9-12H2/t14-,15-/m1/s1
InChIKeyJJXZVAMFTNZDSO-HUUCEWRRSA-N
XLogP1.55
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.88
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone (CID 72927806) is 2-(2-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone is O=C(Cc1ccc(F)cc1Cl)N1C[C@@H](CN2CCC(O)CC2)[C@@H](CO)C1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is JJXZVAMFTNZDSO-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H26ClFN2O3/c20-18-8-16(21)2-1-13(18)7-19(26)23-10-14(15(11-23)12-24)9-22-5-3-17(25)4-6-22/h1-2,8,14-15,17,24-25H,3-7,9-12H2/t14-,15-/m1/s1.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone?
2-(2-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 384.88 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 72927806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).