2-[[(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzonitrile;2,2,2-trifluoroacetaldehyde

C25H26F3N3O2 — CID 159896698

About 2-[[(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzonitrile;2,2,2-trifluoroacetaldehyde

2-[[(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzonitrile;2,2,2-trifluoroacetaldehyde (PubChem CID 159896698) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-[[(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzonitrile;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 2-[[(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzonitrile;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159896698
• Molecular Formula: C25H26F3N3O2
• Molecular Weight: 457.50 g/mol
• Exact Mass: 457.20
• IUPAC Name: 2-[[(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzonitrile;2,2,2-trifluoroacetaldehyde
• SMILES: N#Cc1ccccc1Nc1cc2c(cc1O)[C@]13CCCC[C@@H]1[C@H](C2)NCC3.O=CC(F)(F)F
• InChI: InChI=1S/C23H25N3O.C2HF3O/c24-14-15-5-1-2-7-19(15)26-21-12-16-11-20-17-6-3-4-8-23(17,9-10-25-20)18(16)13-22(21)27;3-2(4,5)1-6/h1-2,5,7,12-13,17,20,25-27H,3-4,6,8-11H2;1H/t17-,20+,23+;/m1./s1
• InChIKey: NVKXNYLMEHNNPD-ISPMTHKSSA-N
• XLogP: 5.10
• TPSA: 85.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.50
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzonitrile;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 2-[[(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzonitrile;2,2,2-trifluoroacetaldehyde (CID 159896698) is 2-[[(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzonitrile;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 2-[[(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzonitrile;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 2-[[(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzonitrile;2,2,2-trifluoroacetaldehyde is N#Cc1ccccc1Nc1cc2c(cc1O)[C@]13CCCC[C@@H]1[C@H](C2)NCC3.O=CC(F)(F)F.

What is the InChIKey of 2-[[(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzonitrile;2,2,2-trifluoroacetaldehyde?

The InChIKey is NVKXNYLMEHNNPD-ISPMTHKSSA-N. The full InChI is InChI=1S/C23H25N3O.C2HF3O/c24-14-15-5-1-2-7-19(15)26-21-12-16-11-20-17-6-3-4-8-23(17,9-10-25-20)18(16)13-22(21)27;3-2(4,5)1-6/h1-2,5,7,12-13,17,20,25-27H,3-4,6,8-11H2;1H/t17-,20+,23+;/m1./s1.

What are the key properties of 2-[[(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzonitrile;2,2,2-trifluoroacetaldehyde?

2-[[(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzonitrile;2,2,2-trifluoroacetaldehyde has a molecular weight of 457.50 g/mol, XLogP of 5.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzonitrile;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159896698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).