21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one

C26H20F3N3O — CID 171457813

IUPAC21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
SMILESO=C1c2ccccc2N(Cc2ccc(C(F)(F)F)cc2)C2c3[nH]c4ccccc4c3CCN12
InChIInChI=1S/C26H20F3N3O/c27-26(28,29)17-11-9-16(10-12-17)15-32-22-8-4-2-6-20(22)25(33)31-14-13-19-18-5-1-3-7-21(18)30-23(19)24(31)32/h1-12,24,30H,13-15H2
InChIKeyRJXWYQPIMZCAHN-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.90
Rot. Bonds2

About 21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one

21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one (PubChem CID 171457813) has the molecular formula C26H20F3N3O and a molecular weight of 447.46 g/mol. Its IUPAC name is 21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one.

Molecular Properties

Compound Name21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
PubChem CID171457813
Molecular FormulaC26H20F3N3O
Molecular Weight447.46 g/mol
Exact Mass447.16
IUPAC Name21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
SMILESO=C1c2ccccc2N(Cc2ccc(C(F)(F)F)cc2)C2c3[nH]c4ccccc4c3CCN12
InChIInChI=1S/C26H20F3N3O/c27-26(28,29)17-11-9-16(10-12-17)15-32-22-8-4-2-6-20(22)25(33)31-14-13-19-18-5-1-3-7-21(18)30-23(19)24(31)32/h1-12,24,30H,13-15H2
InChIKeyRJXWYQPIMZCAHN-UHFFFAOYSA-N
XLogP5.90
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one with MolForge

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Related Compounds

21-but-2-ynyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171457808
21-(4-chlorophenyl)-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171356450
21-(4-methylphenyl)-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171356147
16-fluoro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 56967934
(1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 129373176
16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 56967936
(2S)-4-benzyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-6-one
CID 23254438
(1S)-16-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 162664349
17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 86294695
N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide
CID 56967136
cyclopentyl-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 16722608
1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 71890253

Frequently Asked Questions

What is the IUPAC name of 21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The IUPAC name of 21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one (CID 171457813) is 21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one.
What is the SMILES notation for 21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The canonical SMILES for 21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one is O=C1c2ccccc2N(Cc2ccc(C(F)(F)F)cc2)C2c3[nH]c4ccccc4c3CCN12.
What is the InChIKey of 21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The InChIKey is RJXWYQPIMZCAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O/c27-26(28,29)17-11-9-16(10-12-17)15-32-22-8-4-2-6-20(22)25(33)31-14-13-19-18-5-1-3-7-21(18)30-23(19)24(31)32/h1-12,24,30H,13-15H2.
What are the key properties of 21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one has a molecular weight of 447.46 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one is sourced from PubChem (CID 171457813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).