2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide

C23H22ClN3O3 — CID 156815199

IUPAC2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide
SMILESNC(=O)c1cc(C(O)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C23H22ClN3O3/c24-19-7-4-11-26-23(19)30-17-10-12-27(14-17)20-9-8-16(13-18(20)22(25)29)21(28)15-5-2-1-3-6-15/h1-9,11,13,17,21,28H,10,12,14H2,(H2,25,29)/t17-,21?/m0/s1
InChIKeyKVRITOIMJDQTEK-PBVYKCSPSA-N
MW423.90 g/mol
LogP3.57
Rot. Bonds6

About 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide

2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide (PubChem CID 156815199) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide.

Molecular Properties

Compound Name2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide
PubChem CID156815199
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide
SMILESNC(=O)c1cc(C(O)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C23H22ClN3O3/c24-19-7-4-11-26-23(19)30-17-10-12-27(14-17)20-9-8-16(13-18(20)22(25)29)21(28)15-5-2-1-3-6-15/h1-9,11,13,17,21,28H,10,12,14H2,(H2,25,29)/t17-,21?/m0/s1
InChIKeyKVRITOIMJDQTEK-PBVYKCSPSA-N
XLogP3.57
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide?
The IUPAC name of 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide (CID 156815199) is 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide.
What is the SMILES notation for 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide?
The canonical SMILES for 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide is NC(=O)c1cc(C(O)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.
What is the InChIKey of 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide?
The InChIKey is KVRITOIMJDQTEK-PBVYKCSPSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c24-19-7-4-11-26-23(19)30-17-10-12-27(14-17)20-9-8-16(13-18(20)22(25)29)21(28)15-5-2-1-3-6-15/h1-9,11,13,17,21,28H,10,12,14H2,(H2,25,29)/t17-,21?/m0/s1.
What are the key properties of 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide?
2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide has a molecular weight of 423.90 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy(phenyl)methyl]benzamide is sourced from PubChem (CID 156815199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).