N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-6-methoxy-4-methylbenzamide

C36H32F3N5O6 — CID 87473149

About N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-6-methoxy-4-methylbenzamide

N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-6-methoxy-4-methylbenzamide (PubChem CID 87473149) has the molecular formula C36H32F3N5O6 and a molecular weight of 687.68 g/mol. Its IUPAC name is N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-6-methoxy-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-6-methoxy-4-methylbenzamide
• PubChem CID: 87473149
• Molecular Formula: C36H32F3N5O6
• Molecular Weight: 687.68 g/mol
• Exact Mass: 687.23
• IUPAC Name: N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-6-methoxy-4-methylbenzamide
• SMILES: COc1c(F)c(C)c(F)c(F)c1C(=O)Nc1ccc(Oc2ccc3c(c2)cc(C(=O)N2CCN(Cc4ccc5c(c4)OCO5)CC2)n3C)nc1
• InChI: InChI=1S/C36H32F3N5O6/c1-20-31(37)33(39)30(34(47-3)32(20)38)35(45)41-23-5-9-29(40-17-23)50-24-6-7-25-22(15-24)16-26(42(25)2)36(46)44-12-10-43(11-13-44)18-21-4-8-27-28(14-21)49-19-48-27/h4-9,14-17H,10-13,18-19H2,1-3H3,(H,41,45)
• InChIKey: IEGCRNPJQIIJDI-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 107.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.68
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-6-methoxy-4-methylbenzamide?

The IUPAC name of N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-6-methoxy-4-methylbenzamide (CID 87473149) is N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-6-methoxy-4-methylbenzamide.

What is the SMILES notation for N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-6-methoxy-4-methylbenzamide?

The canonical SMILES for N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-6-methoxy-4-methylbenzamide is COc1c(F)c(C)c(F)c(F)c1C(=O)Nc1ccc(Oc2ccc3c(c2)cc(C(=O)N2CCN(Cc4ccc5c(c4)OCO5)CC2)n3C)nc1.

What is the InChIKey of N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-6-methoxy-4-methylbenzamide?

The InChIKey is IEGCRNPJQIIJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N5O6/c1-20-31(37)33(39)30(34(47-3)32(20)38)35(45)41-23-5-9-29(40-17-23)50-24-6-7-25-22(15-24)16-26(42(25)2)36(46)44-12-10-43(11-13-44)18-21-4-8-27-28(14-21)49-19-48-27/h4-9,14-17H,10-13,18-19H2,1-3H3,(H,41,45).

What are the key properties of N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-6-methoxy-4-methylbenzamide?

N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-6-methoxy-4-methylbenzamide has a molecular weight of 687.68 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-6-methoxy-4-methylbenzamide is sourced from PubChem (CID 87473149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).