(2S,5R,7S)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one

C25H24F4N2O2 — CID 86722414

About (2S,5R,7S)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one

(2S,5R,7S)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one (PubChem CID 86722414) has the molecular formula C25H24F4N2O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is (2S,5R,7S)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one.

Molecular Properties

• Compound Name: (2S,5R,7S)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one
• PubChem CID: 86722414
• Molecular Formula: C25H24F4N2O2
• Molecular Weight: 460.47 g/mol
• Exact Mass: 460.18
• IUPAC Name: (2S,5R,7S)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one
• SMILES: CC[C@]12CC(=O)[C@@](O)(C(F)(F)F)C[C@@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
• InChI: InChI=1S/C25H24F4N2O2/c1-2-23-13-22(32)24(33,25(27,28)29)12-17(23)5-3-4-15-11-21-16(10-20(15)23)14-30-31(21)19-8-6-18(26)7-9-19/h6-11,14,17,33H,2-5,12-13H2,1H3/t17-,23-,24+/m0/s1
• InChIKey: SWEFROFTEXEYMF-YRUKQIKQSA-N
• XLogP: 5.42
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.47
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S,5R,7S)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one (CID 86722414) is (2S,5R,7S)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one.

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

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

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

The InChIKey is SWEFROFTEXEYMF-YRUKQIKQSA-N. The full InChI is InChI=1S/C25H24F4N2O2/c1-2-23-13-22(32)24(33,25(27,28)29)12-17(23)5-3-4-15-11-21-16(10-20(15)23)14-30-31(21)19-8-6-18(26)7-9-19/h6-11,14,17,33H,2-5,12-13H2,1H3/t17-,23-,24+/m0/s1.

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

(2S,5R,7S)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one has a molecular weight of 460.47 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,7S)-2-ethyl-14-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-4-one is sourced from PubChem (CID 86722414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).