3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid

C32H32N2O3 — CID 59178526

About 3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid

3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid (PubChem CID 59178526) has the molecular formula C32H32N2O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid
• PubChem CID: 59178526
• Molecular Formula: C32H32N2O3
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.24
• IUPAC Name: 3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid
• SMILES: C[C@@H](NCC1CCN(C(=O)c2cccc(C(=O)O)c2)CC1c1ccccc1)c1cccc2ccccc12
• InChI: InChI=1S/C32H32N2O3/c1-22(28-16-8-12-23-11-5-6-15-29(23)28)33-20-27-17-18-34(21-30(27)24-9-3-2-4-10-24)31(35)25-13-7-14-26(19-25)32(36)37/h2-16,19,22,27,30,33H,17-18,20-21H2,1H3,(H,36,37)/t22-,27?,30?/m1/s1
• InChIKey: ZPPFEZNHTBGKML-QUJYOHPXSA-N
• XLogP: 6.13
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid?

The IUPAC name of 3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid (CID 59178526) is 3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid.

What is the SMILES notation for 3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid?

The canonical SMILES for 3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid is C[C@@H](NCC1CCN(C(=O)c2cccc(C(=O)O)c2)CC1c1ccccc1)c1cccc2ccccc12.

What is the InChIKey of 3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid?

The InChIKey is ZPPFEZNHTBGKML-QUJYOHPXSA-N. The full InChI is InChI=1S/C32H32N2O3/c1-22(28-16-8-12-23-11-5-6-15-29(23)28)33-20-27-17-18-34(21-30(27)24-9-3-2-4-10-24)31(35)25-13-7-14-26(19-25)32(36)37/h2-16,19,22,27,30,33H,17-18,20-21H2,1H3,(H,36,37)/t22-,27?,30?/m1/s1.

What are the key properties of 3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid?

3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid has a molecular weight of 492.62 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 59178526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).