N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[a]naphthalen-4-yl)propyl]-4-(trifluoromethoxy)benzamide

C49H55BrF3N7O10 — CID 160534652

About N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[a]naphthalen-4-yl)propyl]-4-(trifluoromethoxy)benzamide

N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[a]naphthalen-4-yl)propyl]-4-(trifluoromethoxy)benzamide (PubChem CID 160534652) has the molecular formula C49H55BrF3N7O10 and a molecular weight of 1038.92 g/mol. Its IUPAC name is N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[a]naphthalen-4-yl)propyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[a]naphthalen-4-yl)propyl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 160534652
• Molecular Formula: C49H55BrF3N7O10
• Molecular Weight: 1038.92 g/mol
• Exact Mass: 1037.31
• IUPAC Name: N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[a]naphthalen-4-yl)propyl]-4-(trifluoromethoxy)benzamide
• SMILES: Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CN(C(=O)COCCOCCN(CC(C)(C)C3Cc4ccc([N+](=O)[O-])cc4C4C=CCC43)C(=O)c3ccc(OC(F)(F)F)cc3)CCO2)cn1
• InChI: InChI=1S/C49H55BrF3N7O10/c1-30-20-43(42(23-41(30)50)56-47(63)57-44-25-54-31(2)24-55-44)69-27-36-26-58(15-17-68-36)45(61)28-67-19-18-66-16-14-59(46(62)32-9-12-35(13-10-32)70-49(51,52)53)29-48(3,4)40-21-33-8-11-34(60(64)65)22-39(33)37-6-5-7-38(37)40/h5-6,8-13,20,22-25,36-38,40H,7,14-19,21,26-29H2,1-4H3,(H2,55,56,57,63)/t36-,37?,38?,40?/m0/s1
• InChIKey: QVZMKNVYEQZCJG-VIDKEUSBSA-N
• XLogP: 8.65
• TPSA: 196.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.92
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[a]naphthalen-4-yl)propyl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[a]naphthalen-4-yl)propyl]-4-(trifluoromethoxy)benzamide (CID 160534652) is N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[a]naphthalen-4-yl)propyl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[a]naphthalen-4-yl)propyl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[a]naphthalen-4-yl)propyl]-4-(trifluoromethoxy)benzamide is Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CN(C(=O)COCCOCCN(CC(C)(C)C3Cc4ccc([N+](=O)[O-])cc4C4C=CCC43)C(=O)c3ccc(OC(F)(F)F)cc3)CCO2)cn1.

What is the InChIKey of N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[a]naphthalen-4-yl)propyl]-4-(trifluoromethoxy)benzamide?

The InChIKey is QVZMKNVYEQZCJG-VIDKEUSBSA-N. The full InChI is InChI=1S/C49H55BrF3N7O10/c1-30-20-43(42(23-41(30)50)56-47(63)57-44-25-54-31(2)24-55-44)69-27-36-26-58(15-17-68-36)45(61)28-67-19-18-66-16-14-59(46(62)32-9-12-35(13-10-32)70-49(51,52)53)29-48(3,4)40-21-33-8-11-34(60(64)65)22-39(33)37-6-5-7-38(37)40/h5-6,8-13,20,22-25,36-38,40H,7,14-19,21,26-29H2,1-4H3,(H2,55,56,57,63)/t36-,37?,38?,40?/m0/s1.

What are the key properties of N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[a]naphthalen-4-yl)propyl]-4-(trifluoromethoxy)benzamide?

N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[a]naphthalen-4-yl)propyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 1038.92 g/mol, XLogP of 8.65, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[(2S)-2-[[4-bromo-5-methyl-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]methyl]morpholin-4-yl]-2-oxoethoxy]ethoxy]ethyl]-N-[2-methyl-2-(8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[a]naphthalen-4-yl)propyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 160534652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).