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

C23H20ClFN2O3 — CID 156815521

IUPAC[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1
InChIInChI=1S/C23H20ClFN2O3/c24-20-2-1-10-26-23(20)30-19-9-11-27(13-19)21-8-5-16(12-17(21)14-28)22(29)15-3-6-18(25)7-4-15/h1-8,10,12,19,28H,9,11,13-14H2/t19-/m0/s1
InChIKeyACHSDWXWUMMONX-IBGZPJMESA-N
MW426.88 g/mol
LogP4.26
Rot. Bonds6

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

[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone (PubChem CID 156815521) has the molecular formula C23H20ClFN2O3 and a molecular weight of 426.88 g/mol. Its IUPAC name is [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone
PubChem CID156815521
Molecular FormulaC23H20ClFN2O3
Molecular Weight426.88 g/mol
Exact Mass426.11
IUPAC Name[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1
InChIInChI=1S/C23H20ClFN2O3/c24-20-2-1-10-26-23(20)30-19-9-11-27(13-19)21-8-5-16(12-17(21)14-28)22(29)15-3-6-18(25)7-4-15/h1-8,10,12,19,28H,9,11,13-14H2/t19-/m0/s1
InChIKeyACHSDWXWUMMONX-IBGZPJMESA-N
XLogP4.26
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone (CID 156815521) is [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1.
What is the InChIKey of [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone?
The InChIKey is ACHSDWXWUMMONX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20ClFN2O3/c24-20-2-1-10-26-23(20)30-19-9-11-27(13-19)21-8-5-16(12-17(21)14-28)22(29)15-3-6-18(25)7-4-15/h1-8,10,12,19,28H,9,11,13-14H2/t19-/m0/s1.
What are the key properties of [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone?
[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone has a molecular weight of 426.88 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 156815521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).