(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid

C50H48F8N4O3 — CID 160870047

About (2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid

(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid (PubChem CID 160870047) has the molecular formula C50H48F8N4O3 and a molecular weight of 904.94 g/mol. Its IUPAC name is (2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid
• PubChem CID: 160870047
• Molecular Formula: C50H48F8N4O3
• Molecular Weight: 904.94 g/mol
• Exact Mass: 904.36
• IUPAC Name: (2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid
• SMILES: C[C@]1(C(F)(F)F)CC[C@@]2(C(=O)O)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1.C[C@]1(C(F)(F)F)CC[C@@]2(C=O)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1
• InChI: InChI=1S/C25H24F4N2O2.C25H24F4N2O/c1-23(25(27,28)29)9-10-24(22(32)33)17(13-23)4-2-3-15-12-21-16(11-20(15)24)14-30-31(21)19-7-5-18(26)6-8-19;1-23(25(27,28)29)9-10-24(15-32)18(13-23)4-2-3-16-12-22-17(11-21(16)24)14-30-31(22)20-7-5-19(26)6-8-20/h5-8,11-12,14,17H,2-4,9-10,13H2,1H3,(H,32,33);5-8,11-12,14-15,18H,2-4,9-10,13H2,1H3/t17-,23+,24+;18-,23+,24+/m11/s1
• InChIKey: SLQGEAPNAMKBKB-IVBADYDDSA-N
• XLogP: 12.50
• TPSA: 90.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.94
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid?

The IUPAC name of (2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid (CID 160870047) is (2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid.

What is the SMILES notation for (2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid?

The canonical SMILES for (2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid is C[C@]1(C(F)(F)F)CC[C@@]2(C(=O)O)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1.C[C@]1(C(F)(F)F)CC[C@@]2(C=O)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1.

What is the InChIKey of (2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid?

The InChIKey is SLQGEAPNAMKBKB-IVBADYDDSA-N. The full InChI is InChI=1S/C25H24F4N2O2.C25H24F4N2O/c1-23(25(27,28)29)9-10-24(22(32)33)17(13-23)4-2-3-15-12-21-16(11-20(15)24)14-30-31(21)19-7-5-18(26)6-8-19;1-23(25(27,28)29)9-10-24(15-32)18(13-23)4-2-3-16-12-22-17(11-21(16)24)14-30-31(22)20-7-5-19(26)6-8-20/h5-8,11-12,14,17H,2-4,9-10,13H2,1H3,(H,32,33);5-8,11-12,14-15,18H,2-4,9-10,13H2,1H3/t17-,23+,24+;18-,23+,24+/m11/s1.

What are the key properties of (2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid?

(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid has a molecular weight of 904.94 g/mol, XLogP of 12.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde;(2S,5S,7R)-14-(4-fluorophenyl)-5-methyl-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carboxylic acid is sourced from PubChem (CID 160870047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).