(3S,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide

C22H27FN4O2 — CID 92996998

About (3S,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide

(3S,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide (PubChem CID 92996998) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is (3S,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide.

Molecular Properties

• Compound Name: (3S,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
• PubChem CID: 92996998
• Molecular Formula: C22H27FN4O2
• Molecular Weight: 398.48 g/mol
• Exact Mass: 398.21
• IUPAC Name: (3S,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
• SMILES: CCNC(=O)N1C[C@@H](C(=O)NCc2cccnc2)CC[C@@H]1c1ccc(F)c(C)c1
• InChI: InChI=1S/C22H27FN4O2/c1-3-25-22(29)27-14-18(21(28)26-13-16-5-4-10-24-12-16)7-9-20(27)17-6-8-19(23)15(2)11-17/h4-6,8,10-12,18,20H,3,7,9,13-14H2,1-2H3,(H,25,29)(H,26,28)/t18-,20+/m0/s1
• InChIKey: JSMBQYQYWVFHFR-AZUAARDMSA-N
• XLogP: 3.33
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.48
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide?

The IUPAC name of (3S,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide (CID 92996998) is (3S,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide.

What is the SMILES notation for (3S,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide?

The canonical SMILES for (3S,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide is CCNC(=O)N1C[C@@H](C(=O)NCc2cccnc2)CC[C@@H]1c1ccc(F)c(C)c1.

What is the InChIKey of (3S,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide?

The InChIKey is JSMBQYQYWVFHFR-AZUAARDMSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-3-25-22(29)27-14-18(21(28)26-13-16-5-4-10-24-12-16)7-9-20(27)17-6-8-19(23)15(2)11-17/h4-6,8,10-12,18,20H,3,7,9,13-14H2,1-2H3,(H,25,29)(H,26,28)/t18-,20+/m0/s1.

What are the key properties of (3S,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide?

(3S,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide has a molecular weight of 398.48 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide is sourced from PubChem (CID 92996998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).