6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylimidazol-1-yl)-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione

C24H20F6N4O2 — CID 75593327

IUPAC6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylimidazol-1-yl)-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione
SMILESCc1cn(-c2ccc3n(c2=O)CC2CCC(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)N2C3=O)cn1
InChIInChI=1S/C24H20F6N4O2/c1-13-10-32(12-31-13)19-4-5-20-22(36)34-17(2-3-18(34)11-33(20)21(19)35)8-14-6-15(23(25,26)27)9-16(7-14)24(28,29)30/h4-7,9-10,12,17-18H,2-3,8,11H2,1H3
InChIKeyKXFFPRXBYLDDEO-UHFFFAOYSA-N
MW510.44 g/mol
LogP4.61
Rot. Bonds3

About 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylimidazol-1-yl)-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione

6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylimidazol-1-yl)-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione (PubChem CID 75593327) has the molecular formula C24H20F6N4O2 and a molecular weight of 510.44 g/mol. Its IUPAC name is 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylimidazol-1-yl)-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione.

Molecular Properties

Compound Name6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylimidazol-1-yl)-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione
PubChem CID75593327
Molecular FormulaC24H20F6N4O2
Molecular Weight510.44 g/mol
Exact Mass510.15
IUPAC Name6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylimidazol-1-yl)-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione
SMILESCc1cn(-c2ccc3n(c2=O)CC2CCC(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)N2C3=O)cn1
InChIInChI=1S/C24H20F6N4O2/c1-13-10-32(12-31-13)19-4-5-20-22(36)34-17(2-3-18(34)11-33(20)21(19)35)8-14-6-15(23(25,26)27)9-16(7-14)24(28,29)30/h4-7,9-10,12,17-18H,2-3,8,11H2,1H3
InChIKeyKXFFPRXBYLDDEO-UHFFFAOYSA-N
XLogP4.61
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylimidazol-1-yl)-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione?
The IUPAC name of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylimidazol-1-yl)-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione (CID 75593327) is 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylimidazol-1-yl)-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione.
What is the SMILES notation for 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylimidazol-1-yl)-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione?
The canonical SMILES for 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylimidazol-1-yl)-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione is Cc1cn(-c2ccc3n(c2=O)CC2CCC(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)N2C3=O)cn1.
What is the InChIKey of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylimidazol-1-yl)-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione?
The InChIKey is KXFFPRXBYLDDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N4O2/c1-13-10-32(12-31-13)19-4-5-20-22(36)34-17(2-3-18(34)11-33(20)21(19)35)8-14-6-15(23(25,26)27)9-16(7-14)24(28,29)30/h4-7,9-10,12,17-18H,2-3,8,11H2,1H3.
What are the key properties of 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylimidazol-1-yl)-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione?
6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylimidazol-1-yl)-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione has a molecular weight of 510.44 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-12-(4-methylimidazol-1-yl)-1,7-diazatricyclo[7.4.0.03,7]trideca-9,11-diene-8,13-dione is sourced from PubChem (CID 75593327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).