3-chloro-4-[4-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide

C23H22ClN3O2 — CID 56851584

IUPAC3-chloro-4-[4-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide
SMILESNC(=O)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3cccnc3)cc2)c(Cl)c1
InChIInChI=1S/C23H22ClN3O2/c24-20-13-17(23(25)28)7-10-22(20)29-19-8-5-16(6-9-19)15-27-12-2-4-21(27)18-3-1-11-26-14-18/h1,3,5-11,13-14,21H,2,4,12,15H2,(H2,25,28)/t21-/m1/s1
InChIKeyLOOCZNLSXJHWTG-OAQYLSRUSA-N
MW407.90 g/mol
LogP4.96
Rot. Bonds6

About 3-chloro-4-[4-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide

3-chloro-4-[4-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide (PubChem CID 56851584) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is 3-chloro-4-[4-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide.

Molecular Properties

Compound Name3-chloro-4-[4-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide
PubChem CID56851584
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name3-chloro-4-[4-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide
SMILESNC(=O)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3cccnc3)cc2)c(Cl)c1
InChIInChI=1S/C23H22ClN3O2/c24-20-13-17(23(25)28)7-10-22(20)29-19-8-5-16(6-9-19)15-27-12-2-4-21(27)18-3-1-11-26-14-18/h1,3,5-11,13-14,21H,2,4,12,15H2,(H2,25,28)/t21-/m1/s1
InChIKeyLOOCZNLSXJHWTG-OAQYLSRUSA-N
XLogP4.96
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 ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide?
The IUPAC name of 3-chloro-4-[4-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide (CID 56851584) is 3-chloro-4-[4-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide.
What is the SMILES notation for 3-chloro-4-[4-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide?
The canonical SMILES for 3-chloro-4-[4-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide is NC(=O)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3cccnc3)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide?
The InChIKey is LOOCZNLSXJHWTG-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c24-20-13-17(23(25)28)7-10-22(20)29-19-8-5-16(6-9-19)15-27-12-2-4-21(27)18-3-1-11-26-14-18/h1,3,5-11,13-14,21H,2,4,12,15H2,(H2,25,28)/t21-/m1/s1.
What are the key properties of 3-chloro-4-[4-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide?
3-chloro-4-[4-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide has a molecular weight of 407.90 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-[[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide is sourced from PubChem (CID 56851584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).