(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone

C24H22F2N2O3 — CID 156815672

IUPAC(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(N2CC[C@H](Oc3ncccc3F)C2)c(CCO)c1
InChIInChI=1S/C24H22F2N2O3/c25-19-6-3-16(4-7-19)23(30)18-5-8-22(17(14-18)10-13-29)28-12-9-20(15-28)31-24-21(26)2-1-11-27-24/h1-8,11,14,20,29H,9-10,12-13,15H2/t20-/m0/s1
InChIKeyJYASCWVNUNQXRS-FQEVSTJZSA-N
MW424.45 g/mol
LogP3.78
Rot. Bonds7

About (4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone

(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone (PubChem CID 156815672) has the molecular formula C24H22F2N2O3 and a molecular weight of 424.45 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone
PubChem CID156815672
Molecular FormulaC24H22F2N2O3
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(N2CC[C@H](Oc3ncccc3F)C2)c(CCO)c1
InChIInChI=1S/C24H22F2N2O3/c25-19-6-3-16(4-7-19)23(30)18-5-8-22(17(14-18)10-13-29)28-12-9-20(15-28)31-24-21(26)2-1-11-27-24/h1-8,11,14,20,29H,9-10,12-13,15H2/t20-/m0/s1
InChIKeyJYASCWVNUNQXRS-FQEVSTJZSA-N
XLogP3.78
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone (CID 156815672) is (4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone is O=C(c1ccc(F)cc1)c1ccc(N2CC[C@H](Oc3ncccc3F)C2)c(CCO)c1.
What is the InChIKey of (4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone?
The InChIKey is JYASCWVNUNQXRS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22F2N2O3/c25-19-6-3-16(4-7-19)23(30)18-5-8-22(17(14-18)10-13-29)28-12-9-20(15-28)31-24-21(26)2-1-11-27-24/h1-8,11,14,20,29H,9-10,12-13,15H2/t20-/m0/s1.
What are the key properties of (4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone?
(4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone has a molecular weight of 424.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]methanone is sourced from PubChem (CID 156815672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).