(3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide

C28H33F3N4O4 — CID 56855813

About (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide

(3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide (PubChem CID 56855813) has the molecular formula C28H33F3N4O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
• PubChem CID: 56855813
• Molecular Formula: C28H33F3N4O4
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.25
• IUPAC Name: (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
• SMILES: COc1ccc(CNC(=O)[C@@H]2C[C@H](COc3cccc(C(F)(F)F)c3)CN(Cc3nccn3C)C2)cc1OC
• InChI: InChI=1S/C28H33F3N4O4/c1-34-10-9-32-26(34)17-35-15-20(18-39-23-6-4-5-22(13-23)28(29,30)31)11-21(16-35)27(36)33-14-19-7-8-24(37-2)25(12-19)38-3/h4-10,12-13,20-21H,11,14-18H2,1-3H3,(H,33,36)/t20-,21+/m0/s1
• InChIKey: XKTVVQHQRHWYAB-LEWJYISDSA-N
• XLogP: 4.29
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide?

The IUPAC name of (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide (CID 56855813) is (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide?

The canonical SMILES for (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide is COc1ccc(CNC(=O)[C@@H]2C[C@H](COc3cccc(C(F)(F)F)c3)CN(Cc3nccn3C)C2)cc1OC.

What is the InChIKey of (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide?

The InChIKey is XKTVVQHQRHWYAB-LEWJYISDSA-N. The full InChI is InChI=1S/C28H33F3N4O4/c1-34-10-9-32-26(34)17-35-15-20(18-39-23-6-4-5-22(13-23)28(29,30)31)11-21(16-35)27(36)33-14-19-7-8-24(37-2)25(12-19)38-3/h4-10,12-13,20-21H,11,14-18H2,1-3H3,(H,33,36)/t20-,21+/m0/s1.

What are the key properties of (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide?

(3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide has a molecular weight of 546.59 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 56855813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).