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

C25H25F3N6 — CID 46238781

IUPAC(11R,15S)-8-methyl-N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine
SMILESCN1Cc2c(nn(Cc3ccc(C(F)(F)F)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C25H25F3N6/c1-32-15-19-22(29-18-6-3-2-4-7-18)33(14-16-10-12-17(13-11-16)25(26,27)28)31-23(19)34-21-9-5-8-20(21)30-24(32)34/h2-4,6-7,10-13,20-21,29H,5,8-9,14-15H2,1H3/t20-,21+/m1/s1
InChIKeyVVLIAXMHAHVQJY-RTWAWAEBSA-N
MW466.51 g/mol
LogP5.24
Rot. Bonds4

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

(11R,15S)-8-methyl-N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine (PubChem CID 46238781) has the molecular formula C25H25F3N6 and a molecular weight of 466.51 g/mol. Its IUPAC name is (11R,15S)-8-methyl-N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine.

Molecular Properties

Compound Name(11R,15S)-8-methyl-N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine
PubChem CID46238781
Molecular FormulaC25H25F3N6
Molecular Weight466.51 g/mol
Exact Mass466.21
IUPAC Name(11R,15S)-8-methyl-N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine
SMILESCN1Cc2c(nn(Cc3ccc(C(F)(F)F)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C25H25F3N6/c1-32-15-19-22(29-18-6-3-2-4-7-18)33(14-16-10-12-17(13-11-16)25(26,27)28)31-23(19)34-21-9-5-8-20(21)30-24(32)34/h2-4,6-7,10-13,20-21,29H,5,8-9,14-15H2,1H3/t20-,21+/m1/s1
InChIKeyVVLIAXMHAHVQJY-RTWAWAEBSA-N
XLogP5.24
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-8-methyl-N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine?
The IUPAC name of (11R,15S)-8-methyl-N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine (CID 46238781) is (11R,15S)-8-methyl-N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine.
What is the SMILES notation for (11R,15S)-8-methyl-N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine?
The canonical SMILES for (11R,15S)-8-methyl-N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine is CN1Cc2c(nn(Cc3ccc(C(F)(F)F)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-8-methyl-N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine?
The InChIKey is VVLIAXMHAHVQJY-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H25F3N6/c1-32-15-19-22(29-18-6-3-2-4-7-18)33(14-16-10-12-17(13-11-16)25(26,27)28)31-23(19)34-21-9-5-8-20(21)30-24(32)34/h2-4,6-7,10-13,20-21,29H,5,8-9,14-15H2,1H3/t20-,21+/m1/s1.
What are the key properties of (11R,15S)-8-methyl-N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine?
(11R,15S)-8-methyl-N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine has a molecular weight of 466.51 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-8-methyl-N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-amine is sourced from PubChem (CID 46238781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).