(3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

C31H38FN3O2 — CID 56853484

About (3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

(3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 56853484) has the molecular formula C31H38FN3O2 and a molecular weight of 503.66 g/mol. Its IUPAC name is (3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• PubChem CID: 56853484
• Molecular Formula: C31H38FN3O2
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.29
• IUPAC Name: (3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• SMILES: CCN1CCCC1CNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc3ccccc3c2)C1
• InChI: InChI=1S/C31H38FN3O2/c1-2-35-14-6-10-29(35)18-33-31(36)27-16-24(22-37-30-11-5-9-28(32)17-30)20-34(21-27)19-23-12-13-25-7-3-4-8-26(25)15-23/h3-5,7-9,11-13,15,17,24,27,29H,2,6,10,14,16,18-22H2,1H3,(H,33,36)/t24-,27+,29?/m0/s1
• InChIKey: HEMDAMXHVOTQEM-ICFIQPFJSA-N
• XLogP: 5.10
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide?

The IUPAC name of (3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide (CID 56853484) is (3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide.

What is the SMILES notation for (3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide?

The canonical SMILES for (3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide is CCN1CCCC1CNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc3ccccc3c2)C1.

What is the InChIKey of (3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide?

The InChIKey is HEMDAMXHVOTQEM-ICFIQPFJSA-N. The full InChI is InChI=1S/C31H38FN3O2/c1-2-35-14-6-10-29(35)18-33-31(36)27-16-24(22-37-30-11-5-9-28(32)17-30)20-34(21-27)19-23-12-13-25-7-3-4-8-26(25)15-23/h3-5,7-9,11-13,15,17,24,27,29H,2,6,10,14,16,18-22H2,1H3,(H,33,36)/t24-,27+,29?/m0/s1.

What are the key properties of (3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide?

(3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 503.66 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(3-fluorophenoxy)methyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 56853484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).