N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-3-methylpiperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-4-methoxybenzamide

C36H32F5N5O5 — CID 87473021

About N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-3-methylpiperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-4-methoxybenzamide

N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-3-methylpiperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-4-methoxybenzamide (PubChem CID 87473021) has the molecular formula C36H32F5N5O5 and a molecular weight of 709.67 g/mol. Its IUPAC name is N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-3-methylpiperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-3-methylpiperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-4-methoxybenzamide
• PubChem CID: 87473021
• Molecular Formula: C36H32F5N5O5
• Molecular Weight: 709.67 g/mol
• Exact Mass: 709.23
• IUPAC Name: N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-3-methylpiperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-4-methoxybenzamide
• SMILES: COc1c(F)cc(C(=O)Nc2ccc(Oc3ccc4cc(C(=O)N5CCN(Cc6ccc(OC(F)F)cc6)C(C)C5)n(C)c4c3)nc2)c(F)c1F
• InChI: InChI=1S/C36H32F5N5O5/c1-20-18-46(13-12-45(20)19-21-4-8-24(9-5-21)51-36(40)41)35(48)29-14-22-6-10-25(15-28(22)44(29)2)50-30-11-7-23(17-42-30)43-34(47)26-16-27(37)33(49-3)32(39)31(26)38/h4-11,14-17,20,36H,12-13,18-19H2,1-3H3,(H,43,47)
• InChIKey: OBQCNBQNDXAGJI-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.67
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[4-(difluoromethoxy)phenyl]methyl]-3-methylpiperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-4-methoxybenzamide?

The IUPAC name of N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-3-methylpiperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-4-methoxybenzamide (CID 87473021) is N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-3-methylpiperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-4-methoxybenzamide.

What is the SMILES notation for N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-3-methylpiperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-4-methoxybenzamide?

The canonical SMILES for N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-3-methylpiperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-4-methoxybenzamide is COc1c(F)cc(C(=O)Nc2ccc(Oc3ccc4cc(C(=O)N5CCN(Cc6ccc(OC(F)F)cc6)C(C)C5)n(C)c4c3)nc2)c(F)c1F.

What is the InChIKey of N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-3-methylpiperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-4-methoxybenzamide?

The InChIKey is OBQCNBQNDXAGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F5N5O5/c1-20-18-46(13-12-45(20)19-21-4-8-24(9-5-21)51-36(40)41)35(48)29-14-22-6-10-25(15-28(22)44(29)2)50-30-11-7-23(17-42-30)43-34(47)26-16-27(37)33(49-3)32(39)31(26)38/h4-11,14-17,20,36H,12-13,18-19H2,1-3H3,(H,43,47).

What are the key properties of N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-3-methylpiperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-4-methoxybenzamide?

N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-3-methylpiperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-4-methoxybenzamide has a molecular weight of 709.67 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]-3-methylpiperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2,3,5-trifluoro-4-methoxybenzamide is sourced from PubChem (CID 87473021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).