4-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzoic acid

C22H14F3N5O3 — CID 11590543

IUPAC4-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzoic acid
SMILESCn1ncc2c3[nH]n(-c4ccc(C(=O)O)cc4)c(=O)c3c(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C22H14F3N5O3/c1-29-19-15(10-26-29)18-16(17(27-19)12-3-2-4-13(9-12)22(23,24)25)20(31)30(28-18)14-7-5-11(6-8-14)21(32)33/h2-10,28H,1H3,(H,32,33)
InChIKeyHYWGLFWNLHFOSD-UHFFFAOYSA-N
MW453.38 g/mol
LogP3.98
Rot. Bonds3

About 4-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzoic acid

4-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzoic acid (PubChem CID 11590543) has the molecular formula C22H14F3N5O3 and a molecular weight of 453.38 g/mol. Its IUPAC name is 4-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzoic acid
PubChem CID11590543
Molecular FormulaC22H14F3N5O3
Molecular Weight453.38 g/mol
Exact Mass453.10
IUPAC Name4-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzoic acid
SMILESCn1ncc2c3[nH]n(-c4ccc(C(=O)O)cc4)c(=O)c3c(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C22H14F3N5O3/c1-29-19-15(10-26-29)18-16(17(27-19)12-3-2-4-13(9-12)22(23,24)25)20(31)30(28-18)14-7-5-11(6-8-14)21(32)33/h2-10,28H,1H3,(H,32,33)
InChIKeyHYWGLFWNLHFOSD-UHFFFAOYSA-N
XLogP3.98
TPSA105.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Analyze 4-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzoic acid?
The IUPAC name of 4-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzoic acid (CID 11590543) is 4-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzoic acid.
What is the SMILES notation for 4-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzoic acid?
The canonical SMILES for 4-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzoic acid is Cn1ncc2c3[nH]n(-c4ccc(C(=O)O)cc4)c(=O)c3c(-c3cccc(C(F)(F)F)c3)nc21.
What is the InChIKey of 4-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzoic acid?
The InChIKey is HYWGLFWNLHFOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O3/c1-29-19-15(10-26-29)18-16(17(27-19)12-3-2-4-13(9-12)22(23,24)25)20(31)30(28-18)14-7-5-11(6-8-14)21(32)33/h2-10,28H,1H3,(H,32,33).
What are the key properties of 4-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzoic acid?
4-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzoic acid has a molecular weight of 453.38 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzoic acid is sourced from PubChem (CID 11590543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).