N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide;N-[[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide

C52H54F8N6O4 — CID 86722381

About N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide;N-[[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide

N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide;N-[[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide (PubChem CID 86722381) has the molecular formula C52H54F8N6O4 and a molecular weight of 979.03 g/mol. Its IUPAC name is N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide;N-[[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide;N-[[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide
• PubChem CID: 86722381
• Molecular Formula: C52H54F8N6O4
• Molecular Weight: 979.03 g/mol
• Exact Mass: 978.41
• IUPAC Name: N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide;N-[[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@@]12CC[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.CC(=O)NC[C@]12CC[C@@](O)(C(F)(F)F)C[C@@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
• InChI: InChI=1S/2C26H27F4N3O2/c2*1-16(34)31-15-24-9-10-25(35,26(28,29)30)13-19(24)4-2-3-17-12-23-18(11-22(17)24)14-32-33(23)21-7-5-20(27)6-8-21/h2*5-8,11-12,14,19,35H,2-4,9-10,13,15H2,1H3,(H,31,34)/t2*19-,24+,25-/m10/s1
• InChIKey: CZULSICUINVYAO-KNGCUDEBSA-N
• XLogP: 9.94
• TPSA: 134.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.03
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide;N-[[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide?

The IUPAC name of N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide;N-[[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide (CID 86722381) is N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide;N-[[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide.

What is the SMILES notation for N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide;N-[[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide?

The canonical SMILES for N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide;N-[[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide is CC(=O)NC[C@@]12CC[C@](O)(C(F)(F)F)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.CC(=O)NC[C@]12CC[C@@](O)(C(F)(F)F)C[C@@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.

What is the InChIKey of N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide;N-[[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide?

The InChIKey is CZULSICUINVYAO-KNGCUDEBSA-N. The full InChI is InChI=1S/2C26H27F4N3O2/c2*1-16(34)31-15-24-9-10-25(35,26(28,29)30)13-19(24)4-2-3-17-12-23-18(11-22(17)24)14-32-33(23)21-7-5-20(27)6-8-21/h2*5-8,11-12,14,19,35H,2-4,9-10,13,15H2,1H3,(H,31,34)/t2*19-,24+,25-/m10/s1.

What are the key properties of N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide;N-[[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide?

N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide;N-[[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide has a molecular weight of 979.03 g/mol, XLogP of 9.94, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,5R,7R)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide;N-[[(2R,5S,7S)-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-2-yl]methyl]acetamide is sourced from PubChem (CID 86722381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).