(3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide

C30H34FN3O3 — CID 93001938

About (3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide

(3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide (PubChem CID 93001938) has the molecular formula C30H34FN3O3 and a molecular weight of 503.62 g/mol. Its IUPAC name is (3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide.

Molecular Properties

• Compound Name: (3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
• PubChem CID: 93001938
• Molecular Formula: C30H34FN3O3
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.26
• IUPAC Name: (3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
• SMILES: COc1ccccc1CCNC(=O)[C@@H]1C[C@@H](c2ccc(F)c(C)c2)CN(C(=O)NCc2ccccc2)C1
• InChI: InChI=1S/C30H34FN3O3/c1-21-16-24(12-13-27(21)31)25-17-26(29(35)32-15-14-23-10-6-7-11-28(23)37-2)20-34(19-25)30(36)33-18-22-8-4-3-5-9-22/h3-13,16,25-26H,14-15,17-20H2,1-2H3,(H,32,35)(H,33,36)/t25-,26-/m1/s1
• InChIKey: KBIDJVJSIOMTKH-CLJLJLNGSA-N
• XLogP: 4.82
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide?

The IUPAC name of (3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide (CID 93001938) is (3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide.

What is the SMILES notation for (3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide?

The canonical SMILES for (3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide is COc1ccccc1CCNC(=O)[C@@H]1C[C@@H](c2ccc(F)c(C)c2)CN(C(=O)NCc2ccccc2)C1.

What is the InChIKey of (3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide?

The InChIKey is KBIDJVJSIOMTKH-CLJLJLNGSA-N. The full InChI is InChI=1S/C30H34FN3O3/c1-21-16-24(12-13-27(21)31)25-17-26(29(35)32-15-14-23-10-6-7-11-28(23)37-2)20-34(19-25)30(36)33-18-22-8-4-3-5-9-22/h3-13,16,25-26H,14-15,17-20H2,1-2H3,(H,32,35)(H,33,36)/t25-,26-/m1/s1.

What are the key properties of (3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide?

(3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide has a molecular weight of 503.62 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-1-N-benzyl-5-(4-fluoro-3-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]piperidine-1,3-dicarboxamide is sourced from PubChem (CID 93001938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).