4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(3-chlorophenyl)methyl]benzamide;2,2,2-trifluoroacetic acid

C29H31ClF3N3O3 — CID 44535235

IUPAC4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(3-chlorophenyl)methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccc(Cl)c1)c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30ClN3O.C2HF3O2/c28-25-8-4-7-23(17-25)19-30-27(32)24-11-9-21(10-12-24)18-29-26-13-15-31(16-14-26)20-22-5-2-1-3-6-22;3-2(4,5)1(6)7/h1-12,17,26,29H,13-16,18-20H2,(H,30,32);(H,6,7)
InChIKeyIBMVTDLZVFQBIK-UHFFFAOYSA-N
MW562.03 g/mol
LogP5.66
Rot. Bonds8

About 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(3-chlorophenyl)methyl]benzamide;2,2,2-trifluoroacetic acid

4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(3-chlorophenyl)methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44535235) has the molecular formula C29H31ClF3N3O3 and a molecular weight of 562.03 g/mol. Its IUPAC name is 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(3-chlorophenyl)methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(3-chlorophenyl)methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44535235
Molecular FormulaC29H31ClF3N3O3
Molecular Weight562.03 g/mol
Exact Mass561.20
IUPAC Name4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(3-chlorophenyl)methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccc(Cl)c1)c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30ClN3O.C2HF3O2/c28-25-8-4-7-23(17-25)19-30-27(32)24-11-9-21(10-12-24)18-29-26-13-15-31(16-14-26)20-22-5-2-1-3-6-22;3-2(4,5)1(6)7/h1-12,17,26,29H,13-16,18-20H2,(H,30,32);(H,6,7)
InChIKeyIBMVTDLZVFQBIK-UHFFFAOYSA-N
XLogP5.66
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.03
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(3-chlorophenyl)methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(3-chlorophenyl)methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44535235) is 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(3-chlorophenyl)methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(3-chlorophenyl)methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(3-chlorophenyl)methyl]benzamide;2,2,2-trifluoroacetic acid is O=C(NCc1cccc(Cl)c1)c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(3-chlorophenyl)methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is IBMVTDLZVFQBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O.C2HF3O2/c28-25-8-4-7-23(17-25)19-30-27(32)24-11-9-21(10-12-24)18-29-26-13-15-31(16-14-26)20-22-5-2-1-3-6-22;3-2(4,5)1(6)7/h1-12,17,26,29H,13-16,18-20H2,(H,30,32);(H,6,7).
What are the key properties of 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(3-chlorophenyl)methyl]benzamide;2,2,2-trifluoroacetic acid?
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(3-chlorophenyl)methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 562.03 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-benzylpiperidin-4-yl)amino]methyl]-N-[(3-chlorophenyl)methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).