bis((2R)-N-[5-[2-[6-(4-aminophenyl)-3-pyridinyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide);methane

C55H58F6N8O8 — CID 159604080

About bis((2R)-N-[5-[2-[6-(4-aminophenyl)-3-pyridinyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide);methane

bis((2R)-N-[5-[2-[6-(4-aminophenyl)-3-pyridinyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide);methane (PubChem CID 159604080) has the molecular formula C55H58F6N8O8 and a molecular weight of 1073.10 g/mol. Its IUPAC name is bis((2R)-N-[5-[2-[6-(4-aminophenyl)-3-pyridinyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide);methane.

Molecular Properties

• Compound Name: bis((2R)-N-[5-[2-[6-(4-aminophenyl)-3-pyridinyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide);methane
• PubChem CID: 159604080
• Molecular Formula: C55H58F6N8O8
• Molecular Weight: 1073.10 g/mol
• Exact Mass: 1072.43
• IUPAC Name: bis((2R)-N-[5-[2-[6-(4-aminophenyl)-3-pyridinyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide);methane
• SMILES: C.C[C@H](C(=O)Nc1cc(C(=O)Cc2ccc(-c3ccc(N)cc3)nc2)ccc1OC(F)(F)F)N1CCOCC1.C[C@H](C(=O)Nc1cc(C(=O)Cc2ccc(-c3ccc(N)cc3)nc2)ccc1OC(F)(F)F)N1CCOCC1
• InChI: InChI=1S/2C27H27F3N4O4.CH4/c2*1-17(34-10-12-37-13-11-34)26(36)33-23-15-20(5-9-25(23)38-27(28,29)30)24(35)14-18-2-8-22(32-16-18)19-3-6-21(31)7-4-19;/h2*2-9,15-17H,10-14,31H2,1H3,(H,33,36);1H4/t2*17-;/m11./s1
• InChIKey: MLVVMDWDQVGABV-NCTGSHGJSA-N
• XLogP: 9.26
• TPSA: 213.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.10
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((2R)-N-[5-[2-[6-(4-aminophenyl)-3-pyridinyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide);methane?

The IUPAC name of bis((2R)-N-[5-[2-[6-(4-aminophenyl)-3-pyridinyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide);methane (CID 159604080) is bis((2R)-N-[5-[2-[6-(4-aminophenyl)-3-pyridinyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide);methane.

What is the SMILES notation for bis((2R)-N-[5-[2-[6-(4-aminophenyl)-3-pyridinyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide);methane?

The canonical SMILES for bis((2R)-N-[5-[2-[6-(4-aminophenyl)-3-pyridinyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide);methane is C.C[C@H](C(=O)Nc1cc(C(=O)Cc2ccc(-c3ccc(N)cc3)nc2)ccc1OC(F)(F)F)N1CCOCC1.C[C@H](C(=O)Nc1cc(C(=O)Cc2ccc(-c3ccc(N)cc3)nc2)ccc1OC(F)(F)F)N1CCOCC1.

What is the InChIKey of bis((2R)-N-[5-[2-[6-(4-aminophenyl)-3-pyridinyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide);methane?

The InChIKey is MLVVMDWDQVGABV-NCTGSHGJSA-N. The full InChI is InChI=1S/2C27H27F3N4O4.CH4/c2*1-17(34-10-12-37-13-11-34)26(36)33-23-15-20(5-9-25(23)38-27(28,29)30)24(35)14-18-2-8-22(32-16-18)19-3-6-21(31)7-4-19;/h2*2-9,15-17H,10-14,31H2,1H3,(H,33,36);1H4/t2*17-;/m11./s1.

What are the key properties of bis((2R)-N-[5-[2-[6-(4-aminophenyl)-3-pyridinyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide);methane?

bis((2R)-N-[5-[2-[6-(4-aminophenyl)-3-pyridinyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide);methane has a molecular weight of 1073.10 g/mol, XLogP of 9.26, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R)-N-[5-[2-[6-(4-aminophenyl)-3-pyridinyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide);methane is sourced from PubChem (CID 159604080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).