3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-piperidin-3-ylpropanamide;2,2,2-trifluoroacetic acid

C37H46F3N3O3 — CID 44536132

About 3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-piperidin-3-ylpropanamide;2,2,2-trifluoroacetic acid

3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-piperidin-3-ylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44536132) has the molecular formula C37H46F3N3O3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-piperidin-3-ylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-piperidin-3-ylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536132
• Molecular Formula: C37H46F3N3O3
• Molecular Weight: 637.79 g/mol
• Exact Mass: 637.35
• IUPAC Name: 3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-piperidin-3-ylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(CCC1CCCC1)N(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C1CCCNC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H45N3O.C2HF3O2/c39-35(21-16-28-9-4-5-10-28)38(34-11-6-23-36-26-34)27-31-14-19-33(20-15-31)32-17-12-30(13-18-32)25-37-24-22-29-7-2-1-3-8-29;3-2(4,5)1(6)7/h1-3,7-8,12-15,17-20,28,34,36-37H,4-6,9-11,16,21-27H2;(H,6,7)
• InChIKey: KKTPXKZTJMMMQN-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.79
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-piperidin-3-ylpropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-piperidin-3-ylpropanamide;2,2,2-trifluoroacetic acid (CID 44536132) is 3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-piperidin-3-ylpropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-piperidin-3-ylpropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-piperidin-3-ylpropanamide;2,2,2-trifluoroacetic acid is O=C(CCC1CCCC1)N(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C1CCCNC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-piperidin-3-ylpropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is KKTPXKZTJMMMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O.C2HF3O2/c39-35(21-16-28-9-4-5-10-28)38(34-11-6-23-36-26-34)27-31-14-19-33(20-15-31)32-17-12-30(13-18-32)25-37-24-22-29-7-2-1-3-8-29;3-2(4,5)1(6)7/h1-3,7-8,12-15,17-20,28,34,36-37H,4-6,9-11,16,21-27H2;(H,6,7).

What are the key properties of 3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-piperidin-3-ylpropanamide;2,2,2-trifluoroacetic acid?

3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-piperidin-3-ylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 637.79 g/mol, XLogP of 7.37, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-piperidin-3-ylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).