3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide

C40H44F3N7O3 — CID 66588053

About 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide

3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 66588053) has the molecular formula C40H44F3N7O3 and a molecular weight of 727.83 g/mol. Its IUPAC name is 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
• PubChem CID: 66588053
• Molecular Formula: C40H44F3N7O3
• Molecular Weight: 727.83 g/mol
• Exact Mass: 727.35
• IUPAC Name: 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
• SMILES: CN(CCN1CCNCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
• InChI: InChI=1S/C40H44F3N7O3/c1-48(21-22-49-19-15-44-16-20-49)39(53)31-9-6-8-29(24-31)38(52)47-35-12-11-33(50-17-3-2-4-18-50)26-34(35)36-25-30(13-14-45-36)37(51)46-27-28-7-5-10-32(23-28)40(41,42)43/h5-14,23-26,44H,2-4,15-22,27H2,1H3,(H,46,51)(H,47,52)
• InChIKey: SORIKPCJUMCXEB-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 109.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.83
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide (CID 66588053) is 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide is CN(CCN1CCNCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.

What is the InChIKey of 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?

The InChIKey is SORIKPCJUMCXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F3N7O3/c1-48(21-22-49-19-15-44-16-20-49)39(53)31-9-6-8-29(24-31)38(52)47-35-12-11-33(50-17-3-2-4-18-50)26-34(35)36-25-30(13-14-45-36)37(51)46-27-28-7-5-10-32(23-28)40(41,42)43/h5-14,23-26,44H,2-4,15-22,27H2,1H3,(H,46,51)(H,47,52).

What are the key properties of 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide?

3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 727.83 g/mol, XLogP of 5.92, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-methyl-3-N-(2-piperazin-1-ylethyl)-1-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 66588053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).