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

C24H24ClN3O3 — CID 156814633

IUPAC4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1
InChIInChI=1S/C24H24ClN3O3/c25-21-7-4-12-26-24(21)31-20-10-13-28(16-20)22-9-8-18(15-17(22)11-14-29)23(30)27-19-5-2-1-3-6-19/h1-9,12,15,20,29H,10-11,13-14,16H2,(H,27,30)/t20-/m0/s1
InChIKeyDUTHVPJZYHNHRV-FQEVSTJZSA-N
MW437.93 g/mol
LogP4.18
Rot. Bonds7

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

4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)-N-phenylbenzamide (PubChem CID 156814633) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)-N-phenylbenzamide.

Molecular Properties

Compound Name4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)-N-phenylbenzamide
PubChem CID156814633
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Name4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1
InChIInChI=1S/C24H24ClN3O3/c25-21-7-4-12-26-24(21)31-20-10-13-28(16-20)22-9-8-18(15-17(22)11-14-29)23(30)27-19-5-2-1-3-6-19/h1-9,12,15,20,29H,10-11,13-14,16H2,(H,27,30)/t20-/m0/s1
InChIKeyDUTHVPJZYHNHRV-FQEVSTJZSA-N
XLogP4.18
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.18
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]-3-(2-hydroxyethyl)-N-phenylbenzamide?
The IUPAC name of 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)-N-phenylbenzamide (CID 156814633) is 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)-N-phenylbenzamide.
What is the SMILES notation for 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)-N-phenylbenzamide?
The canonical SMILES for 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)-N-phenylbenzamide is O=C(Nc1ccccc1)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)-N-phenylbenzamide?
The InChIKey is DUTHVPJZYHNHRV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c25-21-7-4-12-26-24(21)31-20-10-13-28(16-20)22-9-8-18(15-17(22)11-14-29)23(30)27-19-5-2-1-3-6-19/h1-9,12,15,20,29H,10-11,13-14,16H2,(H,27,30)/t20-/m0/s1.
What are the key properties of 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)-N-phenylbenzamide?
4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)-N-phenylbenzamide has a molecular weight of 437.93 g/mol, XLogP of 4.18, 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]-3-(2-hydroxyethyl)-N-phenylbenzamide is sourced from PubChem (CID 156814633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).