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

C37H44F3N3O2 — CID 44532950

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

N-[1-[2-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44532950) has the molecular formula C37H44F3N3O2 and a molecular weight of 619.77 g/mol. Its IUPAC name is N-[1-[2-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[2-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 44532950
• Molecular Formula: C37H44F3N3O2
• Molecular Weight: 619.77 g/mol
• Exact Mass: 619.34
• IUPAC Name: N-[1-[2-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1c(C2CCN(CCN3CCC(NC(=O)c4ccc(-c5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)ccc2c1CCCC2
• InChI: InChI=1S/C37H44F3N3O2/c1-45-35-33-5-3-2-4-28(33)12-15-34(35)29-16-20-42(21-17-29)24-25-43-22-18-32(19-23-43)41-36(44)30-8-6-26(7-9-30)27-10-13-31(14-11-27)37(38,39)40/h6-15,29,32H,2-5,16-25H2,1H3,(H,41,44)
• InChIKey: HFVNLHZHHKZGCM-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.77
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[1-[2-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 44532950) is N-[1-[2-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide.

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

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

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

The InChIKey is HFVNLHZHHKZGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N3O2/c1-45-35-33-5-3-2-4-28(33)12-15-34(35)29-16-20-42(21-17-29)24-25-43-22-18-32(19-23-43)41-36(44)30-8-6-26(7-9-30)27-10-13-31(14-11-27)37(38,39)40/h6-15,29,32H,2-5,16-25H2,1H3,(H,41,44).

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

N-[1-[2-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 619.77 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]ethyl]piperidin-4-yl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44532950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).