N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide

C39H47F3N4O3 — CID 44527047

About N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44527047) has the molecular formula C39H47F3N4O3 and a molecular weight of 676.82 g/mol. Its IUPAC name is N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 44527047
• Molecular Formula: C39H47F3N4O3
• Molecular Weight: 676.82 g/mol
• Exact Mass: 676.36
• IUPAC Name: N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: NC(=O)COc1c(C2CCN(CCN3CCC(CNC(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)ccc2c1CCCC2
• InChI: InChI=1S/C39H47F3N4O3/c40-39(41,42)33-12-9-29(10-13-33)28-5-7-32(8-6-28)38(48)44-25-27-15-19-45(20-16-27)23-24-46-21-17-31(18-22-46)35-14-11-30-3-1-2-4-34(30)37(35)49-26-36(43)47/h5-14,27,31H,1-4,15-26H2,(H2,43,47)(H,44,48)
• InChIKey: NWZUPTOGVPQDGC-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.82
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 44527047) is N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide is NC(=O)COc1c(C2CCN(CCN3CCC(CNC(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)ccc2c1CCCC2.

What is the InChIKey of N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide?

The InChIKey is NWZUPTOGVPQDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F3N4O3/c40-39(41,42)33-12-9-29(10-13-33)28-5-7-32(8-6-28)38(48)44-25-27-15-19-45(20-16-27)23-24-46-21-17-31(18-22-46)35-14-11-30-3-1-2-4-34(30)37(35)49-26-36(43)47/h5-14,27,31H,1-4,15-26H2,(H2,43,47)(H,44,48).

What are the key properties of N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide?

N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 676.82 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44527047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).