butyl 4-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate

C20H16F3N5O3 — CID 43864339

IUPACbutyl 4-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-n2ccc3c(cnc4nc(C(F)(F)F)nn43)c2=O)cc1
InChIInChI=1S/C20H16F3N5O3/c1-2-3-10-31-17(30)12-4-6-13(7-5-12)27-9-8-15-14(16(27)29)11-24-19-25-18(20(21,22)23)26-28(15)19/h4-9,11H,2-3,10H2,1H3
InChIKeyHDERSLQIVUFYPJ-UHFFFAOYSA-N
MW431.37 g/mol
LogP3.40
Rot. Bonds5

About butyl 4-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate

butyl 4-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate (PubChem CID 43864339) has the molecular formula C20H16F3N5O3 and a molecular weight of 431.37 g/mol. Its IUPAC name is butyl 4-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate
PubChem CID43864339
Molecular FormulaC20H16F3N5O3
Molecular Weight431.37 g/mol
Exact Mass431.12
IUPAC Namebutyl 4-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-n2ccc3c(cnc4nc(C(F)(F)F)nn43)c2=O)cc1
InChIInChI=1S/C20H16F3N5O3/c1-2-3-10-31-17(30)12-4-6-13(7-5-12)27-9-8-15-14(16(27)29)11-24-19-25-18(20(21,22)23)26-28(15)19/h4-9,11H,2-3,10H2,1H3
InChIKeyHDERSLQIVUFYPJ-UHFFFAOYSA-N
XLogP3.40
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 4-(4,8-dimethyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzoate
CID 66496430
4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 43864375
ethyl 11-(4-ethoxycarbonylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 10787491
11-[(4,6-dimethylpyrimidin-2-yl)amino]-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 16653998
butyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 112725076
4-(methoxymethyl)-11-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504894
4-ethylsulfanyl-11-(4-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 43864294
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
methyl 11-(4-ethoxyphenyl)-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 56920434
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
butyl 4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
CID 2831554
methyl 11-(4-methoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505200

Frequently Asked Questions

What is the IUPAC name of butyl 4-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate?
The IUPAC name of butyl 4-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate (CID 43864339) is butyl 4-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate.
What is the SMILES notation for butyl 4-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate?
The canonical SMILES for butyl 4-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate is CCCCOC(=O)c1ccc(-n2ccc3c(cnc4nc(C(F)(F)F)nn43)c2=O)cc1.
What is the InChIKey of butyl 4-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate?
The InChIKey is HDERSLQIVUFYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O3/c1-2-3-10-31-17(30)12-4-6-13(7-5-12)27-9-8-15-14(16(27)29)11-24-19-25-18(20(21,22)23)26-28(15)19/h4-9,11H,2-3,10H2,1H3.
What are the key properties of butyl 4-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate?
butyl 4-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate has a molecular weight of 431.37 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate is sourced from PubChem (CID 43864339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).