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

C25H22F4N6O — CID 11989103

IUPAC(11R,15S)-5-anilino-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)c(F)c3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C25H22F4N6O/c1-33-23(36)20-21(30-15-6-3-2-4-7-15)34(13-14-10-11-16(17(26)12-14)25(27,28)29)32-22(20)35-19-9-5-8-18(19)31-24(33)35/h2-4,6-7,10-12,18-19,30H,5,8-9,13H2,1H3/t18-,19+/m1/s1
InChIKeyLWDVSPXMJVYPND-MOPGFXCFSA-N
MW498.48 g/mol
LogP5.02
Rot. Bonds4

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

(11R,15S)-5-anilino-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 11989103) has the molecular formula C25H22F4N6O and a molecular weight of 498.48 g/mol. Its IUPAC name is (11R,15S)-5-anilino-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-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-anilino-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID11989103
Molecular FormulaC25H22F4N6O
Molecular Weight498.48 g/mol
Exact Mass498.18
IUPAC Name(11R,15S)-5-anilino-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)c(F)c3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C25H22F4N6O/c1-33-23(36)20-21(30-15-6-3-2-4-7-15)34(13-14-10-11-16(17(26)12-14)25(27,28)29)32-22(20)35-19-9-5-8-18(19)31-24(33)35/h2-4,6-7,10-12,18-19,30H,5,8-9,13H2,1H3/t18-,19+/m1/s1
InChIKeyLWDVSPXMJVYPND-MOPGFXCFSA-N
XLogP5.02
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-anilino-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-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-anilino-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 11989103) is (11R,15S)-5-anilino-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-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-anilino-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-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-anilino-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-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)c(F)c3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-5-anilino-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is LWDVSPXMJVYPND-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H22F4N6O/c1-33-23(36)20-21(30-15-6-3-2-4-7-15)34(13-14-10-11-16(17(26)12-14)25(27,28)29)32-22(20)35-19-9-5-8-18(19)31-24(33)35/h2-4,6-7,10-12,18-19,30H,5,8-9,13H2,1H3/t18-,19+/m1/s1.
What are the key properties of (11R,15S)-5-anilino-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
(11R,15S)-5-anilino-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-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-anilino-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-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 11989103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).