(11R,15S)-5-anilino-8-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one

C31H27F3N6O — CID 137426044

IUPAC(11R,15S)-5-anilino-8-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one
SMILESCN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C31H27F3N6O/c1-38-29(41)26-27(35-23-6-3-2-4-7-23)37-39(28(26)40-25-9-5-8-24(25)36-30(38)40)18-19-10-12-20(13-11-19)21-14-16-22(17-15-21)31(32,33)34/h2-4,6-7,10-17,24-25H,5,8-9,18H2,1H3,(H,35,37)/t24-,25+/m1/s1
InChIKeyJDVUJUZWSQOOHK-RPBOFIJWSA-N
MW556.59 g/mol
LogP6.54
Rot. Bonds5

About (11R,15S)-5-anilino-8-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one

(11R,15S)-5-anilino-8-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one (PubChem CID 137426044) has the molecular formula C31H27F3N6O and a molecular weight of 556.59 g/mol. Its IUPAC name is (11R,15S)-5-anilino-8-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-5-anilino-8-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one
PubChem CID137426044
Molecular FormulaC31H27F3N6O
Molecular Weight556.59 g/mol
Exact Mass556.22
IUPAC Name(11R,15S)-5-anilino-8-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one
SMILESCN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C31H27F3N6O/c1-38-29(41)26-27(35-23-6-3-2-4-7-23)37-39(28(26)40-25-9-5-8-24(25)36-30(38)40)18-19-10-12-20(13-11-19)21-14-16-22(17-15-21)31(32,33)34/h2-4,6-7,10-17,24-25H,5,8-9,18H2,1H3,(H,35,37)/t24-,25+/m1/s1
InChIKeyJDVUJUZWSQOOHK-RPBOFIJWSA-N
XLogP6.54
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11R,15S)-5-anilino-8-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-anilino-8-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
The IUPAC name of (11R,15S)-5-anilino-8-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one (CID 137426044) is (11R,15S)-5-anilino-8-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one.
What is the SMILES notation for (11R,15S)-5-anilino-8-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
The canonical SMILES for (11R,15S)-5-anilino-8-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one is CN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-5-anilino-8-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
The InChIKey is JDVUJUZWSQOOHK-RPBOFIJWSA-N. The full InChI is InChI=1S/C31H27F3N6O/c1-38-29(41)26-27(35-23-6-3-2-4-7-23)37-39(28(26)40-25-9-5-8-24(25)36-30(38)40)18-19-10-12-20(13-11-19)21-14-16-22(17-15-21)31(32,33)34/h2-4,6-7,10-17,24-25H,5,8-9,18H2,1H3,(H,35,37)/t24-,25+/m1/s1.
What are the key properties of (11R,15S)-5-anilino-8-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
(11R,15S)-5-anilino-8-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one has a molecular weight of 556.59 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-anilino-8-methyl-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one is sourced from PubChem (CID 137426044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).