12-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-(4-methylphenyl)-1,4,12-triazatricyclo[8.7.0.03,8]heptadeca-3(8),4,6,9-tetraene-2,11-dione

C30H25F6N3O2 — CID 10816935

IUPAC12-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-(4-methylphenyl)-1,4,12-triazatricyclo[8.7.0.03,8]heptadeca-3(8),4,6,9-tetraene-2,11-dione
SMILESCc1ccc(-c2c3n(c(=O)c4ncccc24)CCCCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C30H25F6N3O2/c1-18-7-9-20(10-8-18)24-23-6-5-11-37-25(23)27(40)39-13-4-2-3-12-38(28(41)26(24)39)17-19-14-21(29(31,32)33)16-22(15-19)30(34,35)36/h5-11,14-16H,2-4,12-13,17H2,1H3
InChIKeyJVOPERVUZMQBMU-UHFFFAOYSA-N
MW573.54 g/mol
LogP7.24
Rot. Bonds3

About 12-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-(4-methylphenyl)-1,4,12-triazatricyclo[8.7.0.03,8]heptadeca-3(8),4,6,9-tetraene-2,11-dione

12-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-(4-methylphenyl)-1,4,12-triazatricyclo[8.7.0.03,8]heptadeca-3(8),4,6,9-tetraene-2,11-dione (PubChem CID 10816935) has the molecular formula C30H25F6N3O2 and a molecular weight of 573.54 g/mol. Its IUPAC name is 12-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-(4-methylphenyl)-1,4,12-triazatricyclo[8.7.0.03,8]heptadeca-3(8),4,6,9-tetraene-2,11-dione.

Molecular Properties

Compound Name12-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-(4-methylphenyl)-1,4,12-triazatricyclo[8.7.0.03,8]heptadeca-3(8),4,6,9-tetraene-2,11-dione
PubChem CID10816935
Molecular FormulaC30H25F6N3O2
Molecular Weight573.54 g/mol
Exact Mass573.19
IUPAC Name12-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-(4-methylphenyl)-1,4,12-triazatricyclo[8.7.0.03,8]heptadeca-3(8),4,6,9-tetraene-2,11-dione
SMILESCc1ccc(-c2c3n(c(=O)c4ncccc24)CCCCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIInChI=1S/C30H25F6N3O2/c1-18-7-9-20(10-8-18)24-23-6-5-11-37-25(23)27(40)39-13-4-2-3-12-38(28(41)26(24)39)17-19-14-21(29(31,32)33)16-22(15-19)30(34,35)36/h5-11,14-16H,2-4,12-13,17H2,1H3
InChIKeyJVOPERVUZMQBMU-UHFFFAOYSA-N
XLogP7.24
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.54
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-(4-methylphenyl)-1,4,12-triazatricyclo[8.7.0.03,8]heptadeca-3(8),4,6,9-tetraene-2,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-(4-methylphenyl)-1,4,12-triazatricyclo[8.7.0.03,8]heptadeca-3(8),4,6,9-tetraene-2,11-dione?
The IUPAC name of 12-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-(4-methylphenyl)-1,4,12-triazatricyclo[8.7.0.03,8]heptadeca-3(8),4,6,9-tetraene-2,11-dione (CID 10816935) is 12-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-(4-methylphenyl)-1,4,12-triazatricyclo[8.7.0.03,8]heptadeca-3(8),4,6,9-tetraene-2,11-dione.
What is the SMILES notation for 12-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-(4-methylphenyl)-1,4,12-triazatricyclo[8.7.0.03,8]heptadeca-3(8),4,6,9-tetraene-2,11-dione?
The canonical SMILES for 12-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-(4-methylphenyl)-1,4,12-triazatricyclo[8.7.0.03,8]heptadeca-3(8),4,6,9-tetraene-2,11-dione is Cc1ccc(-c2c3n(c(=O)c4ncccc24)CCCCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1.
What is the InChIKey of 12-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-(4-methylphenyl)-1,4,12-triazatricyclo[8.7.0.03,8]heptadeca-3(8),4,6,9-tetraene-2,11-dione?
The InChIKey is JVOPERVUZMQBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6N3O2/c1-18-7-9-20(10-8-18)24-23-6-5-11-37-25(23)27(40)39-13-4-2-3-12-38(28(41)26(24)39)17-19-14-21(29(31,32)33)16-22(15-19)30(34,35)36/h5-11,14-16H,2-4,12-13,17H2,1H3.
What are the key properties of 12-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-(4-methylphenyl)-1,4,12-triazatricyclo[8.7.0.03,8]heptadeca-3(8),4,6,9-tetraene-2,11-dione?
12-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-(4-methylphenyl)-1,4,12-triazatricyclo[8.7.0.03,8]heptadeca-3(8),4,6,9-tetraene-2,11-dione has a molecular weight of 573.54 g/mol, XLogP of 7.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-(4-methylphenyl)-1,4,12-triazatricyclo[8.7.0.03,8]heptadeca-3(8),4,6,9-tetraene-2,11-dione is sourced from PubChem (CID 10816935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).