N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride

C36H33ClF5N5O4 — CID 87473174

About N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride

N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 87473174) has the molecular formula C36H33ClF5N5O4 and a molecular weight of 730.13 g/mol. Its IUPAC name is N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]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-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride
• PubChem CID: 87473174
• Molecular Formula: C36H33ClF5N5O4
• Molecular Weight: 730.13 g/mol
• Exact Mass: 729.21
• IUPAC Name: N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]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(Cc5ccc(OC(F)F)cc5)CC4)n(C)c3c2)nc1.Cl
• InChI: InChI=1S/C36H32F5N5O4.ClH/c1-22-17-25(36(39,40)41)6-11-29(22)33(47)43-26-7-12-32(42-20-26)49-28-10-5-24-18-31(44(2)30(24)19-28)34(48)46-15-13-45(14-16-46)21-23-3-8-27(9-4-23)50-35(37)38;/h3-12,17-20,35H,13-16,21H2,1-2H3,(H,43,47);1H
• InChIKey: UDOBTGUEKOIIQY-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.13
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]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-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride (CID 87473174) is N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]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-[[4-(difluoromethoxy)phenyl]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-[[4-(difluoromethoxy)phenyl]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(Cc5ccc(OC(F)F)cc5)CC4)n(C)c3c2)nc1.Cl.

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

The InChIKey is UDOBTGUEKOIIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F5N5O4.ClH/c1-22-17-25(36(39,40)41)6-11-29(22)33(47)43-26-7-12-32(42-20-26)49-28-10-5-24-18-31(44(2)30(24)19-28)34(48)46-15-13-45(14-16-46)21-23-3-8-27(9-4-23)50-35(37)38;/h3-12,17-20,35H,13-16,21H2,1-2H3,(H,43,47);1H.

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

N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 730.13 g/mol, XLogP of 7.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 87473174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).