N-(1-benzylpiperidin-4-yl)-3-cyclopentyl-N-[[3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid

C40H52F3N3O3 — CID 44534838

About N-(1-benzylpiperidin-4-yl)-3-cyclopentyl-N-[[3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid

N-(1-benzylpiperidin-4-yl)-3-cyclopentyl-N-[[3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44534838) has the molecular formula C40H52F3N3O3 and a molecular weight of 679.87 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-cyclopentyl-N-[[3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-3-cyclopentyl-N-[[3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44534838
• Molecular Formula: C40H52F3N3O3
• Molecular Weight: 679.87 g/mol
• Exact Mass: 679.40
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-3-cyclopentyl-N-[[3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CNCc1ccc(-c2cccc(CN(C(=O)CCC3CCCC3)C3CCN(Cc4ccccc4)CC3)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C38H51N3O.C2HF3O2/c1-30(2)26-39-27-32-15-18-35(19-16-32)36-14-8-13-34(25-36)29-41(38(42)20-17-31-9-6-7-10-31)37-21-23-40(24-22-37)28-33-11-4-3-5-12-33;3-2(4,5)1(6)7/h3-5,8,11-16,18-19,25,30-31,37,39H,6-7,9-10,17,20-24,26-29H2,1-2H3;(H,6,7)
• InChIKey: BZRUHVNTONEUDC-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.87
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-cyclopentyl-N-[[3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-cyclopentyl-N-[[3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid (CID 44534838) is N-(1-benzylpiperidin-4-yl)-3-cyclopentyl-N-[[3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-cyclopentyl-N-[[3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-cyclopentyl-N-[[3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid is CC(C)CNCc1ccc(-c2cccc(CN(C(=O)CCC3CCCC3)C3CCN(Cc4ccccc4)CC3)c2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-cyclopentyl-N-[[3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is BZRUHVNTONEUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N3O.C2HF3O2/c1-30(2)26-39-27-32-15-18-35(19-16-32)36-14-8-13-34(25-36)29-41(38(42)20-17-31-9-6-7-10-31)37-21-23-40(24-22-37)28-33-11-4-3-5-12-33;3-2(4,5)1(6)7/h3-5,8,11-16,18-19,25,30-31,37,39H,6-7,9-10,17,20-24,26-29H2,1-2H3;(H,6,7).

What are the key properties of N-(1-benzylpiperidin-4-yl)-3-cyclopentyl-N-[[3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid?

N-(1-benzylpiperidin-4-yl)-3-cyclopentyl-N-[[3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 679.87 g/mol, XLogP of 8.70, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-3-cyclopentyl-N-[[3-[4-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).