N-[1-[[1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]benzamide

C35H35F3N4O4 — CID 78024139

About N-[1-[[1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]benzamide

N-[1-[[1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]benzamide (PubChem CID 78024139) has the molecular formula C35H35F3N4O4 and a molecular weight of 632.68 g/mol. Its IUPAC name is N-[1-[[1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]benzamide
• PubChem CID: 78024139
• Molecular Formula: C35H35F3N4O4
• Molecular Weight: 632.68 g/mol
• Exact Mass: 632.26
• IUPAC Name: N-[1-[[1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]benzamide
• SMILES: NCc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(OCC(F)(F)F)cc2)NC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C35H35F3N4O4/c36-35(37,38)23-46-29-17-15-25(16-18-29)20-31(41-32(43)28-9-5-2-6-10-28)34(45)42-30(19-24-7-3-1-4-8-24)33(44)40-22-27-13-11-26(21-39)12-14-27/h1-18,30-31H,19-23,39H2,(H,40,44)(H,41,43)(H,42,45)
• InChIKey: ZFMHHRGGDRODQQ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 122.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.68
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]benzamide?

The IUPAC name of N-[1-[[1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]benzamide (CID 78024139) is N-[1-[[1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]benzamide.

What is the SMILES notation for N-[1-[[1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]benzamide?

The canonical SMILES for N-[1-[[1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]benzamide is NCc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(OCC(F)(F)F)cc2)NC(=O)c2ccccc2)cc1.

What is the InChIKey of N-[1-[[1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]benzamide?

The InChIKey is ZFMHHRGGDRODQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O4/c36-35(37,38)23-46-29-17-15-25(16-18-29)20-31(41-32(43)28-9-5-2-6-10-28)34(45)42-30(19-24-7-3-1-4-8-24)33(44)40-22-27-13-11-26(21-39)12-14-27/h1-18,30-31H,19-23,39H2,(H,40,44)(H,41,43)(H,42,45).

What are the key properties of N-[1-[[1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]benzamide?

N-[1-[[1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]benzamide has a molecular weight of 632.68 g/mol, XLogP of 4.47, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]benzamide is sourced from PubChem (CID 78024139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).