2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C33H31F3N4O2 — CID 4560860

IUPAC2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2cccnc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H31F3N4O2/c34-33(35,36)27-10-4-9-26(19-27)31(41)39-28-11-12-30(29(20-28)32(42)38-22-25-8-5-15-37-21-25)40-16-13-24(14-17-40)18-23-6-2-1-3-7-23/h1-12,15,19-21,24H,13-14,16-18,22H2,(H,38,42)(H,39,41)
InChIKeyAMWBJGVNSWZZGZ-UHFFFAOYSA-N
MW572.63 g/mol
LogP6.74
Rot. Bonds8

About 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 4560860) has the molecular formula C33H31F3N4O2 and a molecular weight of 572.63 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID4560860
Molecular FormulaC33H31F3N4O2
Molecular Weight572.63 g/mol
Exact Mass572.24
IUPAC Name2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2cccnc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H31F3N4O2/c34-33(35,36)27-10-4-9-26(19-27)31(41)39-28-11-12-30(29(20-28)32(42)38-22-25-8-5-15-37-21-25)40-16-13-24(14-17-40)18-23-6-2-1-3-7-23/h1-12,15,19-21,24H,13-14,16-18,22H2,(H,38,42)(H,39,41)
InChIKeyAMWBJGVNSWZZGZ-UHFFFAOYSA-N
XLogP6.74
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 4560860) is 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NCc2cccnc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is AMWBJGVNSWZZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O2/c34-33(35,36)27-10-4-9-26(19-27)31(41)39-28-11-12-30(29(20-28)32(42)38-22-25-8-5-15-37-21-25)40-16-13-24(14-17-40)18-23-6-2-1-3-7-23/h1-12,15,19-21,24H,13-14,16-18,22H2,(H,38,42)(H,39,41).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 572.63 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 4560860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).