1-cyanoethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

C25H24F6N4O3 — CID 162550931

About 1-cyanoethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

1-cyanoethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (PubChem CID 162550931) has the molecular formula C25H24F6N4O3 and a molecular weight of 542.48 g/mol. Its IUPAC name is 1-cyanoethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

Molecular Properties

• Compound Name: 1-cyanoethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
• PubChem CID: 162550931
• Molecular Formula: C25H24F6N4O3
• Molecular Weight: 542.48 g/mol
• Exact Mass: 542.18
• IUPAC Name: 1-cyanoethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
• SMILES: CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(C(=O)OC(C)C#N)c2c(N)cccc21
• InChI: InChI=1S/C25H24F6N4O3/c1-14(12-32)38-23(37)34-8-4-7-21(19-5-3-6-20(33)22(19)34)35(15(2)36)13-16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h3,5-6,9-11,14,21H,4,7-8,13,33H2,1-2H3
• InChIKey: WNRVTJYFAPUKQY-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 99.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.48
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

The IUPAC name of 1-cyanoethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (CID 162550931) is 1-cyanoethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

What is the SMILES notation for 1-cyanoethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

The canonical SMILES for 1-cyanoethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(C(=O)OC(C)C#N)c2c(N)cccc21.

What is the InChIKey of 1-cyanoethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

The InChIKey is WNRVTJYFAPUKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N4O3/c1-14(12-32)38-23(37)34-8-4-7-21(19-5-3-6-20(33)22(19)34)35(15(2)36)13-16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h3,5-6,9-11,14,21H,4,7-8,13,33H2,1-2H3.

What are the key properties of 1-cyanoethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

1-cyanoethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate has a molecular weight of 542.48 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyanoethyl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 162550931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).