N-[6-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride

C36H31ClF5N5O5 — CID 87472365

About N-[6-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride

N-[6-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 87472365) has the molecular formula C36H31ClF5N5O5 and a molecular weight of 744.12 g/mol. Its IUPAC name is N-[6-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[6-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride
• PubChem CID: 87472365
• Molecular Formula: C36H31ClF5N5O5
• Molecular Weight: 744.12 g/mol
• Exact Mass: 743.19
• IUPAC Name: N-[6-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride
• SMILES: Cc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(Oc2ccc3cc(C(=O)N4CCN(Cc5ccc6c(c5)OC(F)(F)O6)CC4)n(C)c3c2)nc1.Cl
• InChI: InChI=1S/C36H30F5N5O5.ClH/c1-21-15-24(35(37,38)39)5-8-27(21)33(47)43-25-6-10-32(42-19-25)49-26-7-4-23-17-29(44(2)28(23)18-26)34(48)46-13-11-45(12-14-46)20-22-3-9-30-31(16-22)51-36(40,41)50-30;/h3-10,15-19H,11-14,20H2,1-2H3,(H,43,47);1H
• InChIKey: XBMPALRGWZJEGY-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.12
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride?

The IUPAC name of N-[6-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride (CID 87472365) is N-[6-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride.

What is the SMILES notation for N-[6-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride?

The canonical SMILES for N-[6-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride is Cc1cc(C(F)(F)F)ccc1C(=O)Nc1ccc(Oc2ccc3cc(C(=O)N4CCN(Cc5ccc6c(c5)OC(F)(F)O6)CC4)n(C)c3c2)nc1.Cl.

What is the InChIKey of N-[6-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride?

The InChIKey is XBMPALRGWZJEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F5N5O5.ClH/c1-21-15-24(35(37,38)39)5-8-27(21)33(47)43-25-6-10-32(42-19-25)49-26-7-4-23-17-29(44(2)28(23)18-26)34(48)46-13-11-45(12-14-46)20-22-3-9-30-31(16-22)51-36(40,41)50-30;/h3-10,15-19H,11-14,20H2,1-2H3,(H,43,47);1H.

What are the key properties of N-[6-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride?

N-[6-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 744.12 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 87472365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).