N-[1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide

C31H34F4N4O3 — CID 118155414

About N-[1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide

N-[1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 118155414) has the molecular formula C31H34F4N4O3 and a molecular weight of 586.63 g/mol. Its IUPAC name is N-[1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide
• PubChem CID: 118155414
• Molecular Formula: C31H34F4N4O3
• Molecular Weight: 586.63 g/mol
• Exact Mass: 586.26
• IUPAC Name: N-[1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide
• SMILES: CC1CN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccc(OC(F)(F)F)cc5)c4F)CC3)cn2)CC(C)O1
• InChI: InChI=1S/C31H34F4N4O3/c1-20-17-39(18-21(2)41-20)28-11-6-22(16-36-28)19-38-14-12-24(13-15-38)37-30(40)27-5-3-4-26(29(27)32)23-7-9-25(10-8-23)42-31(33,34)35/h3-11,16,20-21,24H,12-15,17-19H2,1-2H3,(H,37,40)
• InChIKey: ZJKDNKADVIHZFM-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide?

The IUPAC name of N-[1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide (CID 118155414) is N-[1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide.

What is the SMILES notation for N-[1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide?

The canonical SMILES for N-[1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide is CC1CN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5ccc(OC(F)(F)F)cc5)c4F)CC3)cn2)CC(C)O1.

What is the InChIKey of N-[1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide?

The InChIKey is ZJKDNKADVIHZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4N4O3/c1-20-17-39(18-21(2)41-20)28-11-6-22(16-36-28)19-38-14-12-24(13-15-38)37-30(40)27-5-3-4-26(29(27)32)23-7-9-25(10-8-23)42-31(33,34)35/h3-11,16,20-21,24H,12-15,17-19H2,1-2H3,(H,37,40).

What are the key properties of N-[1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide?

N-[1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 586.63 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 118155414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).