N-[(1R)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-(2-phenylmethoxyethoxy)ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C36H47F2N5O5 — CID 146319020

About N-[(1R)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-(2-phenylmethoxyethoxy)ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

N-[(1R)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-(2-phenylmethoxyethoxy)ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 146319020) has the molecular formula C36H47F2N5O5 and a molecular weight of 667.80 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-(2-phenylmethoxyethoxy)ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-(2-phenylmethoxyethoxy)ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 146319020
• Molecular Formula: C36H47F2N5O5
• Molecular Weight: 667.80 g/mol
• Exact Mass: 667.35
• IUPAC Name: N-[(1R)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-(2-phenylmethoxyethoxy)ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)N[C@@H](C(=O)N1CCN(C(=O)c2cc3cc(F)c(F)cc3n2CCOCCOCc2ccccc2)CC1)C1CCCCC1
• InChI: InChI=1S/C36H47F2N5O5/c1-25(39-2)34(44)40-33(27-11-7-4-8-12-27)36(46)42-15-13-41(14-16-42)35(45)32-22-28-21-29(37)30(38)23-31(28)43(32)17-18-47-19-20-48-24-26-9-5-3-6-10-26/h3,5-6,9-10,21-23,25,27,33,39H,4,7-8,11-20,24H2,1-2H3,(H,40,44)/t25?,33-/m1/s1
• InChIKey: JEYNOBCZTNJZKX-SARHOQKNSA-N
• XLogP: 4.11
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.80
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-(2-phenylmethoxyethoxy)ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of N-[(1R)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-(2-phenylmethoxyethoxy)ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 146319020) is N-[(1R)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-(2-phenylmethoxyethoxy)ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[(1R)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-(2-phenylmethoxyethoxy)ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for N-[(1R)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-(2-phenylmethoxyethoxy)ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)N[C@@H](C(=O)N1CCN(C(=O)c2cc3cc(F)c(F)cc3n2CCOCCOCc2ccccc2)CC1)C1CCCCC1.

What is the InChIKey of N-[(1R)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-(2-phenylmethoxyethoxy)ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is JEYNOBCZTNJZKX-SARHOQKNSA-N. The full InChI is InChI=1S/C36H47F2N5O5/c1-25(39-2)34(44)40-33(27-11-7-4-8-12-27)36(46)42-15-13-41(14-16-42)35(45)32-22-28-21-29(37)30(38)23-31(28)43(32)17-18-47-19-20-48-24-26-9-5-3-6-10-26/h3,5-6,9-10,21-23,25,27,33,39H,4,7-8,11-20,24H2,1-2H3,(H,40,44)/t25?,33-/m1/s1.

What are the key properties of N-[(1R)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-(2-phenylmethoxyethoxy)ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

N-[(1R)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-(2-phenylmethoxyethoxy)ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 667.80 g/mol, XLogP of 4.11, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclohexyl-2-[4-[5,6-difluoro-1-[2-(2-phenylmethoxyethoxy)ethyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 146319020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).