(11R,15S)-5-(4-fluoroanilino)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C25H22F4N6O — CID 42640446

About (11R,15S)-5-(4-fluoroanilino)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

(11R,15S)-5-(4-fluoroanilino)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 42640446) has the molecular formula C25H22F4N6O and a molecular weight of 498.48 g/mol. Its IUPAC name is (11R,15S)-5-(4-fluoroanilino)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: (11R,15S)-5-(4-fluoroanilino)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• PubChem CID: 42640446
• Molecular Formula: C25H22F4N6O
• Molecular Weight: 498.48 g/mol
• Exact Mass: 498.18
• IUPAC Name: (11R,15S)-5-(4-fluoroanilino)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• SMILES: CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)cc3)c2Nc2ccc(F)cc2)N2C1=N[C@@H]1CCC[C@@H]12
• InChI: InChI=1S/C25H22F4N6O/c1-33-23(36)20-21(30-17-11-9-16(26)10-12-17)34(13-14-5-7-15(8-6-14)25(27,28)29)32-22(20)35-19-4-2-3-18(19)31-24(33)35/h5-12,18-19,30H,2-4,13H2,1H3/t18-,19+/m1/s1
• InChIKey: WJVTWLKHNHMVDM-MOPGFXCFSA-N
• XLogP: 5.02
• TPSA: 65.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.48
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-(4-fluoroanilino)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The IUPAC name of (11R,15S)-5-(4-fluoroanilino)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 42640446) is (11R,15S)-5-(4-fluoroanilino)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

What is the SMILES notation for (11R,15S)-5-(4-fluoroanilino)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The canonical SMILES for (11R,15S)-5-(4-fluoroanilino)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)cc3)c2Nc2ccc(F)cc2)N2C1=N[C@@H]1CCC[C@@H]12.

What is the InChIKey of (11R,15S)-5-(4-fluoroanilino)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The InChIKey is WJVTWLKHNHMVDM-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H22F4N6O/c1-33-23(36)20-21(30-17-11-9-16(26)10-12-17)34(13-14-5-7-15(8-6-14)25(27,28)29)32-22(20)35-19-4-2-3-18(19)31-24(33)35/h5-12,18-19,30H,2-4,13H2,1H3/t18-,19+/m1/s1.

What are the key properties of (11R,15S)-5-(4-fluoroanilino)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

(11R,15S)-5-(4-fluoroanilino)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 498.48 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,15S)-5-(4-fluoroanilino)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 42640446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).