3,4-dichloro-N-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide;hydrobromide

C36H33BrCl2F3N5O4 — CID 87472607

About 3,4-dichloro-N-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide;hydrobromide

3,4-dichloro-N-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide;hydrobromide (PubChem CID 87472607) has the molecular formula C36H33BrCl2F3N5O4 and a molecular weight of 807.50 g/mol. Its IUPAC name is 3,4-dichloro-N-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide;hydrobromide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide;hydrobromide
• PubChem CID: 87472607
• Molecular Formula: C36H33BrCl2F3N5O4
• Molecular Weight: 807.50 g/mol
• Exact Mass: 805.10
• IUPAC Name: 3,4-dichloro-N-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide;hydrobromide
• SMILES: Br.CN(C(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Oc2ccc3cc(C(=O)N4CCN(Cc5ccc(OCC(F)(F)F)cc5)CC4)n(C)c3c2)nc1
• InChI: InChI=1S/C36H32Cl2F3N5O4.BrH/c1-43(34(47)25-6-11-29(37)30(38)17-25)26-7-12-33(42-20-26)50-28-10-5-24-18-32(44(2)31(24)19-28)35(48)46-15-13-45(14-16-46)21-23-3-8-27(9-4-23)49-22-36(39,40)41;/h3-12,17-20H,13-16,21-22H2,1-2H3;1H
• InChIKey: AKWLDPLHQYCMHC-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 80.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.50
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide;hydrobromide?

The IUPAC name of 3,4-dichloro-N-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide;hydrobromide (CID 87472607) is 3,4-dichloro-N-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide;hydrobromide.

What is the SMILES notation for 3,4-dichloro-N-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide;hydrobromide?

The canonical SMILES for 3,4-dichloro-N-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide;hydrobromide is Br.CN(C(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Oc2ccc3cc(C(=O)N4CCN(Cc5ccc(OCC(F)(F)F)cc5)CC4)n(C)c3c2)nc1.

What is the InChIKey of 3,4-dichloro-N-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide;hydrobromide?

The InChIKey is AKWLDPLHQYCMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl2F3N5O4.BrH/c1-43(34(47)25-6-11-29(37)30(38)17-25)26-7-12-33(42-20-26)50-28-10-5-24-18-32(44(2)31(24)19-28)35(48)46-15-13-45(14-16-46)21-23-3-8-27(9-4-23)49-22-36(39,40)41;/h3-12,17-20H,13-16,21-22H2,1-2H3;1H.

What are the key properties of 3,4-dichloro-N-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide;hydrobromide?

3,4-dichloro-N-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide;hydrobromide has a molecular weight of 807.50 g/mol, XLogP of 8.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-methyl-N-[6-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide;hydrobromide is sourced from PubChem (CID 87472607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).