3,4-dichloro-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide

C26H33Cl2N3O2 — CID 44536662

IUPAC3,4-dichloro-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H33Cl2N3O2/c27-24-10-7-21(17-25(24)28)26(32)29-22-11-15-31(19-22)18-20-5-8-23(9-6-20)33-16-4-14-30-12-2-1-3-13-30/h5-10,17,22H,1-4,11-16,18-19H2,(H,29,32)/t22-/m0/s1
InChIKeyMHPUCGCJCGYKBB-QFIPXVFZSA-N
MW490.48 g/mol
LogP5.25
Rot. Bonds9

About 3,4-dichloro-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide

3,4-dichloro-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide (PubChem CID 44536662) has the molecular formula C26H33Cl2N3O2 and a molecular weight of 490.48 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide
PubChem CID44536662
Molecular FormulaC26H33Cl2N3O2
Molecular Weight490.48 g/mol
Exact Mass489.19
IUPAC Name3,4-dichloro-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H33Cl2N3O2/c27-24-10-7-21(17-25(24)28)26(32)29-22-11-15-31(19-22)18-20-5-8-23(9-6-20)33-16-4-14-30-12-2-1-3-13-30/h5-10,17,22H,1-4,11-16,18-19H2,(H,29,32)/t22-/m0/s1
InChIKeyMHPUCGCJCGYKBB-QFIPXVFZSA-N
XLogP5.25
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide (CID 44536662) is 3,4-dichloro-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide is O=C(N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The InChIKey is MHPUCGCJCGYKBB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33Cl2N3O2/c27-24-10-7-21(17-25(24)28)26(32)29-22-11-15-31(19-22)18-20-5-8-23(9-6-20)33-16-4-14-30-12-2-1-3-13-30/h5-10,17,22H,1-4,11-16,18-19H2,(H,29,32)/t22-/m0/s1.
What are the key properties of 3,4-dichloro-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide?
3,4-dichloro-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide has a molecular weight of 490.48 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 44536662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).