5-[3,5-bis(trifluoromethyl)phenyl]-7,7,11-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

C27H22F6N4O — CID 89377927

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-7,7,11-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCn1c2c(c3cc4c(cc31)C(C)(C)C(=O)N4c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCCc1cn[nH]c1-2
InChIInChI=1S/C27H22F6N4O/c1-25(2)19-11-20-18(17-6-4-5-13-12-34-35-22(13)23(17)36(20)3)10-21(19)37(24(25)38)16-8-14(26(28,29)30)7-15(9-16)27(31,32)33/h7-12H,4-6H2,1-3H3,(H,34,35)
InChIKeyARJVMCIBHKTESE-UHFFFAOYSA-N
MW532.49 g/mol
LogP7.05
Rot. Bonds1

About 5-[3,5-bis(trifluoromethyl)phenyl]-7,7,11-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one

5-[3,5-bis(trifluoromethyl)phenyl]-7,7,11-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (PubChem CID 89377927) has the molecular formula C27H22F6N4O and a molecular weight of 532.49 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-7,7,11-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-7,7,11-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
PubChem CID89377927
Molecular FormulaC27H22F6N4O
Molecular Weight532.49 g/mol
Exact Mass532.17
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-7,7,11-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILESCn1c2c(c3cc4c(cc31)C(C)(C)C(=O)N4c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCCc1cn[nH]c1-2
InChIInChI=1S/C27H22F6N4O/c1-25(2)19-11-20-18(17-6-4-5-13-12-34-35-22(13)23(17)36(20)3)10-21(19)37(24(25)38)16-8-14(26(28,29)30)7-15(9-16)27(31,32)33/h7-12H,4-6H2,1-3H3,(H,34,35)
InChIKeyARJVMCIBHKTESE-UHFFFAOYSA-N
XLogP7.05
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.49
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-7,7,11-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-7,7,11-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one (CID 89377927) is 5-[3,5-bis(trifluoromethyl)phenyl]-7,7,11-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-7,7,11-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-7,7,11-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is Cn1c2c(c3cc4c(cc31)C(C)(C)C(=O)N4c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCCc1cn[nH]c1-2.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-7,7,11-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
The InChIKey is ARJVMCIBHKTESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N4O/c1-25(2)19-11-20-18(17-6-4-5-13-12-34-35-22(13)23(17)36(20)3)10-21(19)37(24(25)38)16-8-14(26(28,29)30)7-15(9-16)27(31,32)33/h7-12H,4-6H2,1-3H3,(H,34,35).
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-7,7,11-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one?
5-[3,5-bis(trifluoromethyl)phenyl]-7,7,11-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one has a molecular weight of 532.49 g/mol, XLogP of 7.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-7,7,11-trimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one is sourced from PubChem (CID 89377927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).