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

C24H21F3N6O — CID 137226424

IUPAC(11R,15S)-5-anilino-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one
SMILESO=c1nc2n(c3nn(Cc4ccc(C(F)(F)F)cc4)c(Nc4ccccc4)c13)[C@H]1CCC[C@H]1N2
InChIInChI=1S/C24H21F3N6O/c25-24(26,27)15-11-9-14(10-12-15)13-32-20(28-16-5-2-1-3-6-16)19-21(31-32)33-18-8-4-7-17(18)29-23(33)30-22(19)34/h1-3,5-6,9-12,17-18,28H,4,7-8,13H2,(H,29,30,34)/t17-,18+/m1/s1
InChIKeyCEQUWYSHZDRSFW-MSOLQXFVSA-N
MW466.47 g/mol
LogP4.92
Rot. Bonds4

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

(11R,15S)-5-anilino-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one (PubChem CID 137226424) has the molecular formula C24H21F3N6O and a molecular weight of 466.47 g/mol. Its IUPAC name is (11R,15S)-5-anilino-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-5-anilino-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one
PubChem CID137226424
Molecular FormulaC24H21F3N6O
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name(11R,15S)-5-anilino-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one
SMILESO=c1nc2n(c3nn(Cc4ccc(C(F)(F)F)cc4)c(Nc4ccccc4)c13)[C@H]1CCC[C@H]1N2
InChIInChI=1S/C24H21F3N6O/c25-24(26,27)15-11-9-14(10-12-15)13-32-20(28-16-5-2-1-3-6-16)19-21(31-32)33-18-8-4-7-17(18)29-23(33)30-22(19)34/h1-3,5-6,9-12,17-18,28H,4,7-8,13H2,(H,29,30,34)/t17-,18+/m1/s1
InChIKeyCEQUWYSHZDRSFW-MSOLQXFVSA-N
XLogP4.92
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-anilino-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one?
The IUPAC name of (11R,15S)-5-anilino-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one (CID 137226424) is (11R,15S)-5-anilino-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one.
What is the SMILES notation for (11R,15S)-5-anilino-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one?
The canonical SMILES for (11R,15S)-5-anilino-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one is O=c1nc2n(c3nn(Cc4ccc(C(F)(F)F)cc4)c(Nc4ccccc4)c13)[C@H]1CCC[C@H]1N2.
What is the InChIKey of (11R,15S)-5-anilino-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one?
The InChIKey is CEQUWYSHZDRSFW-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H21F3N6O/c25-24(26,27)15-11-9-14(10-12-15)13-32-20(28-16-5-2-1-3-6-16)19-21(31-32)33-18-8-4-7-17(18)29-23(33)30-22(19)34/h1-3,5-6,9-12,17-18,28H,4,7-8,13H2,(H,29,30,34)/t17-,18+/m1/s1.
What are the key properties of (11R,15S)-5-anilino-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one?
(11R,15S)-5-anilino-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one has a molecular weight of 466.47 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-anilino-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,8-trien-7-one is sourced from PubChem (CID 137226424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).