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

C26H24F9IN2O4 — CID 143036204

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

1-iodopropan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-(trifluoromethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (PubChem CID 143036204) has the molecular formula C26H24F9IN2O4 and a molecular weight of 726.37 g/mol. Its IUPAC name is 1-iodopropan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-(trifluoromethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

Molecular Properties

• Compound Name: 1-iodopropan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-(trifluoromethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
• PubChem CID: 143036204
• Molecular Formula: C26H24F9IN2O4
• Molecular Weight: 726.37 g/mol
• Exact Mass: 726.06
• IUPAC Name: 1-iodopropan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-(trifluoromethoxy)-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)CI)c2c(OC(F)(F)F)cccc21
• InChI: InChI=1S/C26H24F9IN2O4/c1-14(12-36)41-23(40)37-8-4-6-20(19-5-3-7-21(22(19)37)42-26(33,34)35)38(15(2)39)13-16-9-17(24(27,28)29)11-18(10-16)25(30,31)32/h3,5,7,9-11,14,20H,4,6,8,12-13H2,1-2H3
• InChIKey: OUYFHOYCBMOYTB-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.37
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-iodopropan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-(trifluoromethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (CID 143036204) is 1-iodopropan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-(trifluoromethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

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

The canonical SMILES for 1-iodopropan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-(trifluoromethoxy)-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)CI)c2c(OC(F)(F)F)cccc21.

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

The InChIKey is OUYFHOYCBMOYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F9IN2O4/c1-14(12-36)41-23(40)37-8-4-6-20(19-5-3-7-21(22(19)37)42-26(33,34)35)38(15(2)39)13-16-9-17(24(27,28)29)11-18(10-16)25(30,31)32/h3,5,7,9-11,14,20H,4,6,8,12-13H2,1-2H3.

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

1-iodopropan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-(trifluoromethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate has a molecular weight of 726.37 g/mol, XLogP of 8.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-iodopropan-2-yl 5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-(trifluoromethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 143036204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).