4-[2-oxo-2-[8-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid

C26H21F3N4O3 — CID 121468535

IUPAC4-[2-oxo-2-[8-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)N2CCc3c(n(Cc4ccnc(C(F)(F)F)c4)c4ncccc34)C2)cc1
InChIInChI=1S/C26H21F3N4O3/c27-26(28,29)22-12-17(7-10-30-22)14-33-21-15-32(11-8-19(21)20-2-1-9-31-24(20)33)23(34)13-16-3-5-18(6-4-16)25(35)36/h1-7,9-10,12H,8,11,13-15H2,(H,35,36)
InChIKeyMIVDANZZKRVCDR-UHFFFAOYSA-N
MW494.47 g/mol
LogP4.32
Rot. Bonds5

About 4-[2-oxo-2-[8-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid

4-[2-oxo-2-[8-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid (PubChem CID 121468535) has the molecular formula C26H21F3N4O3 and a molecular weight of 494.47 g/mol. Its IUPAC name is 4-[2-oxo-2-[8-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-oxo-2-[8-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
PubChem CID121468535
Molecular FormulaC26H21F3N4O3
Molecular Weight494.47 g/mol
Exact Mass494.16
IUPAC Name4-[2-oxo-2-[8-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)N2CCc3c(n(Cc4ccnc(C(F)(F)F)c4)c4ncccc34)C2)cc1
InChIInChI=1S/C26H21F3N4O3/c27-26(28,29)22-12-17(7-10-30-22)14-33-21-15-32(11-8-19(21)20-2-1-9-31-24(20)33)23(34)13-16-3-5-18(6-4-16)25(35)36/h1-7,9-10,12H,8,11,13-15H2,(H,35,36)
InChIKeyMIVDANZZKRVCDR-UHFFFAOYSA-N
XLogP4.32
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-oxo-2-[8-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[8-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-oxo-2-[8-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid (CID 121468535) is 4-[2-oxo-2-[8-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-oxo-2-[8-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-oxo-2-[8-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid is O=C(O)c1ccc(CC(=O)N2CCc3c(n(Cc4ccnc(C(F)(F)F)c4)c4ncccc34)C2)cc1.
What is the InChIKey of 4-[2-oxo-2-[8-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid?
The InChIKey is MIVDANZZKRVCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O3/c27-26(28,29)22-12-17(7-10-30-22)14-33-21-15-32(11-8-19(21)20-2-1-9-31-24(20)33)23(34)13-16-3-5-18(6-4-16)25(35)36/h1-7,9-10,12H,8,11,13-15H2,(H,35,36).
What are the key properties of 4-[2-oxo-2-[8-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid?
4-[2-oxo-2-[8-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid has a molecular weight of 494.47 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[8-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid is sourced from PubChem (CID 121468535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).