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

C24H22ClFN2O3 — CID 156814495

IUPAC[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1
InChIInChI=1S/C24H22ClFN2O3/c25-21-2-1-11-27-24(21)31-20-9-12-28(15-20)22-8-5-18(14-17(22)10-13-29)23(30)16-3-6-19(26)7-4-16/h1-8,11,14,20,29H,9-10,12-13,15H2/t20-/m0/s1
InChIKeyHHLBXVFCSWRETK-FQEVSTJZSA-N
MW440.90 g/mol
LogP4.30
Rot. Bonds7

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

[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone (PubChem CID 156814495) has the molecular formula C24H22ClFN2O3 and a molecular weight of 440.90 g/mol. Its IUPAC name is [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone
PubChem CID156814495
Molecular FormulaC24H22ClFN2O3
Molecular Weight440.90 g/mol
Exact Mass440.13
IUPAC Name[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1
InChIInChI=1S/C24H22ClFN2O3/c25-21-2-1-11-27-24(21)31-20-9-12-28(15-20)22-8-5-18(14-17(22)10-13-29)23(30)16-3-6-19(26)7-4-16/h1-8,11,14,20,29H,9-10,12-13,15H2/t20-/m0/s1
InChIKeyHHLBXVFCSWRETK-FQEVSTJZSA-N
XLogP4.30
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.90
LogP ≤ 54.30
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-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone (CID 156814495) is [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1.
What is the InChIKey of [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone?
The InChIKey is HHLBXVFCSWRETK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22ClFN2O3/c25-21-2-1-11-27-24(21)31-20-9-12-28(15-20)22-8-5-18(14-17(22)10-13-29)23(30)16-3-6-19(26)7-4-16/h1-8,11,14,20,29H,9-10,12-13,15H2/t20-/m0/s1.
What are the key properties of [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone?
[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone has a molecular weight of 440.90 g/mol, XLogP of 4.30, 7 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-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 156814495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).