2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid

C26H23F3N4O3S — CID 121468652

IUPAC2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
SMILESCc1cc(CC(=O)N2CCc3c(n(Cc4sc(C(F)(F)F)nc4C)c4ncccc34)C2)ccc1C(=O)O
InChIInChI=1S/C26H23F3N4O3S/c1-14-10-16(5-6-17(14)24(35)36)11-22(34)32-9-7-18-19-4-3-8-30-23(19)33(20(18)12-32)13-21-15(2)31-25(37-21)26(27,28)29/h3-6,8,10H,7,9,11-13H2,1-2H3,(H,35,36)
InChIKeyDKRAPLLXSMPWIO-UHFFFAOYSA-N
MW528.56 g/mol
LogP5.00
Rot. Bonds5

About 2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid

2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid (PubChem CID 121468652) has the molecular formula C26H23F3N4O3S and a molecular weight of 528.56 g/mol. Its IUPAC name is 2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
PubChem CID121468652
Molecular FormulaC26H23F3N4O3S
Molecular Weight528.56 g/mol
Exact Mass528.14
IUPAC Name2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
SMILESCc1cc(CC(=O)N2CCc3c(n(Cc4sc(C(F)(F)F)nc4C)c4ncccc34)C2)ccc1C(=O)O
InChIInChI=1S/C26H23F3N4O3S/c1-14-10-16(5-6-17(14)24(35)36)11-22(34)32-9-7-18-19-4-3-8-30-23(19)33(20(18)12-32)13-21-15(2)31-25(37-21)26(27,28)29/h3-6,8,10H,7,9,11-13H2,1-2H3,(H,35,36)
InChIKeyDKRAPLLXSMPWIO-UHFFFAOYSA-N
XLogP5.00
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid (CID 121468652) is 2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid is Cc1cc(CC(=O)N2CCc3c(n(Cc4sc(C(F)(F)F)nc4C)c4ncccc34)C2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid?
The InChIKey is DKRAPLLXSMPWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3S/c1-14-10-16(5-6-17(14)24(35)36)11-22(34)32-9-7-18-19-4-3-8-30-23(19)33(20(18)12-32)13-21-15(2)31-25(37-21)26(27,28)29/h3-6,8,10H,7,9,11-13H2,1-2H3,(H,35,36).
What are the key properties of 2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid?
2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid has a molecular weight of 528.56 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 121468652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).