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

C24H23ClFN3O3 — CID 156815250

IUPAC4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-(4-fluorophenyl)-3-(2-hydroxyethyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1
InChIInChI=1S/C24H23ClFN3O3/c25-21-2-1-11-27-24(21)32-20-9-12-29(15-20)22-8-3-17(14-16(22)10-13-30)23(31)28-19-6-4-18(26)5-7-19/h1-8,11,14,20,30H,9-10,12-13,15H2,(H,28,31)/t20-/m0/s1
InChIKeyLPIFFUCQHPBEKZ-FQEVSTJZSA-N
MW455.92 g/mol
LogP4.32
Rot. Bonds7

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

4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-(4-fluorophenyl)-3-(2-hydroxyethyl)benzamide (PubChem CID 156815250) has the molecular formula C24H23ClFN3O3 and a molecular weight of 455.92 g/mol. Its IUPAC name is 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-(4-fluorophenyl)-3-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-(4-fluorophenyl)-3-(2-hydroxyethyl)benzamide
PubChem CID156815250
Molecular FormulaC24H23ClFN3O3
Molecular Weight455.92 g/mol
Exact Mass455.14
IUPAC Name4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-(4-fluorophenyl)-3-(2-hydroxyethyl)benzamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1
InChIInChI=1S/C24H23ClFN3O3/c25-21-2-1-11-27-24(21)32-20-9-12-29(15-20)22-8-3-17(14-16(22)10-13-30)23(31)28-19-6-4-18(26)5-7-19/h1-8,11,14,20,30H,9-10,12-13,15H2,(H,28,31)/t20-/m0/s1
InChIKeyLPIFFUCQHPBEKZ-FQEVSTJZSA-N
XLogP4.32
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.32
H-Bond Donors ≤ 52
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]-N-(4-fluorophenyl)-3-(2-hydroxyethyl)benzamide?
The IUPAC name of 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-(4-fluorophenyl)-3-(2-hydroxyethyl)benzamide (CID 156815250) is 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-(4-fluorophenyl)-3-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-(4-fluorophenyl)-3-(2-hydroxyethyl)benzamide?
The canonical SMILES for 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-(4-fluorophenyl)-3-(2-hydroxyethyl)benzamide is O=C(Nc1ccc(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]-N-(4-fluorophenyl)-3-(2-hydroxyethyl)benzamide?
The InChIKey is LPIFFUCQHPBEKZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23ClFN3O3/c25-21-2-1-11-27-24(21)32-20-9-12-29(15-20)22-8-3-17(14-16(22)10-13-30)23(31)28-19-6-4-18(26)5-7-19/h1-8,11,14,20,30H,9-10,12-13,15H2,(H,28,31)/t20-/m0/s1.
What are the key properties of 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-(4-fluorophenyl)-3-(2-hydroxyethyl)benzamide?
4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-(4-fluorophenyl)-3-(2-hydroxyethyl)benzamide has a molecular weight of 455.92 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 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]-N-(4-fluorophenyl)-3-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 156815250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).