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

C23H22ClN3O2 — CID 156814426

IUPAC5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide
SMILESNC(=O)c1cc(Cc2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C23H22ClN3O2/c24-20-7-4-11-26-23(20)29-18-10-12-27(15-18)21-9-8-17(14-19(21)22(25)28)13-16-5-2-1-3-6-16/h1-9,11,14,18H,10,12-13,15H2,(H2,25,28)/t18-/m0/s1
InChIKeySKSWQNJJBFNJST-SFHVURJKSA-N
MW407.90 g/mol
LogP4.08
Rot. Bonds6

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

5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide (PubChem CID 156814426) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is 5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide
PubChem CID156814426
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide
SMILESNC(=O)c1cc(Cc2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C23H22ClN3O2/c24-20-7-4-11-26-23(20)29-18-10-12-27(15-18)21-9-8-17(14-19(21)22(25)28)13-16-5-2-1-3-6-16/h1-9,11,14,18H,10,12-13,15H2,(H2,25,28)/t18-/m0/s1
InChIKeySKSWQNJJBFNJST-SFHVURJKSA-N
XLogP4.08
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide?
The IUPAC name of 5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide (CID 156814426) is 5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide.
What is the SMILES notation for 5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide?
The canonical SMILES for 5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide is NC(=O)c1cc(Cc2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.
What is the InChIKey of 5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide?
The InChIKey is SKSWQNJJBFNJST-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c24-20-7-4-11-26-23(20)29-18-10-12-27(15-18)21-9-8-17(14-19(21)22(25)28)13-16-5-2-1-3-6-16/h1-9,11,14,18H,10,12-13,15H2,(H2,25,28)/t18-/m0/s1.
What are the key properties of 5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide?
5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide has a molecular weight of 407.90 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 156814426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).