(3-chloro-4-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone

C17H16ClFN2O2 — CID 110203368

IUPAC(3-chloro-4-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1C[C@@H](CO)[C@H](c2ccccn2)C1
InChIInChI=1S/C17H16ClFN2O2/c18-14-7-11(4-5-15(14)19)17(23)21-8-12(10-22)13(9-21)16-3-1-2-6-20-16/h1-7,12-13,22H,8-10H2/t12-,13+/m0/s1
InChIKeyOPPMBOBJGYKTGN-QWHCGFSZSA-N
MW334.78 g/mol
LogP2.72
Rot. Bonds3

About (3-chloro-4-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone (PubChem CID 110203368) has the molecular formula C17H16ClFN2O2 and a molecular weight of 334.78 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
PubChem CID110203368
Molecular FormulaC17H16ClFN2O2
Molecular Weight334.78 g/mol
Exact Mass334.09
IUPAC Name(3-chloro-4-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1C[C@@H](CO)[C@H](c2ccccn2)C1
InChIInChI=1S/C17H16ClFN2O2/c18-14-7-11(4-5-15(14)19)17(23)21-8-12(10-22)13(9-21)16-3-1-2-6-20-16/h1-7,12-13,22H,8-10H2/t12-,13+/m0/s1
InChIKeyOPPMBOBJGYKTGN-QWHCGFSZSA-N
XLogP2.72
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone (CID 110203368) is (3-chloro-4-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1C[C@@H](CO)[C@H](c2ccccn2)C1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
The InChIKey is OPPMBOBJGYKTGN-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H16ClFN2O2/c18-14-7-11(4-5-15(14)19)17(23)21-8-12(10-22)13(9-21)16-3-1-2-6-20-16/h1-7,12-13,22H,8-10H2/t12-,13+/m0/s1.
What are the key properties of (3-chloro-4-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone has a molecular weight of 334.78 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-pyridin-2-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 110203368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).