benzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide

C42H41F3N6O6 — CID 158151521

About benzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide

benzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 158151521) has the molecular formula C42H41F3N6O6 and a molecular weight of 782.82 g/mol. Its IUPAC name is benzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: benzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 158151521
• Molecular Formula: C42H41F3N6O6
• Molecular Weight: 782.82 g/mol
• Exact Mass: 782.30
• IUPAC Name: benzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
• SMILES: Cc1cc(N(C)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1Oc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cn1.NC(=O)c1ccccc1
• InChI: InChI=1S/C35H34F3N5O5.C7H7NO/c1-23-17-28(41(2)21-33(44)43-15-13-42(14-16-43)20-24-3-10-30-31(18-24)47-22-46-30)9-11-29(23)48-32-12-8-27(19-39-32)40-34(45)25-4-6-26(7-5-25)35(36,37)38;8-7(9)6-4-2-1-3-5-6/h3-12,17-19H,13-16,20-22H2,1-2H3,(H,40,45);1-5H,(H2,8,9)
• InChIKey: FVECACXPDCDAIW-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 139.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.82
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of benzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide (CID 158151521) is benzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for benzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for benzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide is Cc1cc(N(C)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1Oc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cn1.NC(=O)c1ccccc1.

What is the InChIKey of benzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?

The InChIKey is FVECACXPDCDAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O5.C7H7NO/c1-23-17-28(41(2)21-33(44)43-15-13-42(14-16-43)20-24-3-10-30-31(18-24)47-22-46-30)9-11-29(23)48-32-12-8-27(19-39-32)40-34(45)25-4-6-26(7-5-25)35(36,37)38;8-7(9)6-4-2-1-3-5-6/h3-12,17-19H,13-16,20-22H2,1-2H3,(H,40,45);1-5H,(H2,8,9).

What are the key properties of benzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?

benzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 782.82 g/mol, XLogP of 6.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 158151521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).