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

C26H25F3N6O — CID 42639958

IUPAC(11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-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(CCc3ccc(C(F)(F)F)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C26H25F3N6O/c1-33-24(36)21-22(30-18-6-3-2-4-7-18)32-34(15-14-16-10-12-17(13-11-16)26(27,28)29)23(21)35-20-9-5-8-19(20)31-25(33)35/h2-4,6-7,10-13,19-20H,5,8-9,14-15H2,1H3,(H,30,32)/t19-,20+/m1/s1
InChIKeyAOVWAEBACUADBF-UXHICEINSA-N
MW494.52 g/mol
LogP5.07
Rot. Bonds5

About (11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-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-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one (PubChem CID 42639958) has the molecular formula C26H25F3N6O and a molecular weight of 494.52 g/mol. Its IUPAC name is (11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-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-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one
PubChem CID42639958
Molecular FormulaC26H25F3N6O
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name(11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-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(CCc3ccc(C(F)(F)F)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C26H25F3N6O/c1-33-24(36)21-22(30-18-6-3-2-4-7-18)32-34(15-14-16-10-12-17(13-11-16)26(27,28)29)23(21)35-20-9-5-8-19(20)31-25(33)35/h2-4,6-7,10-13,19-20H,5,8-9,14-15H2,1H3,(H,30,32)/t19-,20+/m1/s1
InChIKeyAOVWAEBACUADBF-UXHICEINSA-N
XLogP5.07
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-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-[2-[4-(trifluoromethyl)phenyl]ethyl]-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-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one (CID 42639958) is (11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-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-[2-[4-(trifluoromethyl)phenyl]ethyl]-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-[2-[4-(trifluoromethyl)phenyl]ethyl]-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(CCc3ccc(C(F)(F)F)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
The InChIKey is AOVWAEBACUADBF-UXHICEINSA-N. The full InChI is InChI=1S/C26H25F3N6O/c1-33-24(36)21-22(30-18-6-3-2-4-7-18)32-34(15-14-16-10-12-17(13-11-16)26(27,28)29)23(21)35-20-9-5-8-19(20)31-25(33)35/h2-4,6-7,10-13,19-20H,5,8-9,14-15H2,1H3,(H,30,32)/t19-,20+/m1/s1.
What are the key properties of (11R,15S)-5-anilino-8-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-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-[2-[4-(trifluoromethyl)phenyl]ethyl]-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 494.52 g/mol, XLogP of 5.07, 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-[2-[4-(trifluoromethyl)phenyl]ethyl]-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 42639958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).