2-methyl-4-[2-oxo-2-[8-[[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]ethyl]benzoic acid

C25H21F3N4O3S — CID 121468646

IUPAC2-methyl-4-[2-oxo-2-[8-[[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]ethyl]benzoic acid
SMILESCc1cc(CC(=O)N2CCc3c(n(Cc4cnc(C(F)(F)F)s4)c4ncccc34)C2)ccc1C(=O)O
InChIInChI=1S/C25H21F3N4O3S/c1-14-9-15(4-5-17(14)23(34)35)10-21(33)31-8-6-18-19-3-2-7-29-22(19)32(20(18)13-31)12-16-11-30-24(36-16)25(26,27)28/h2-5,7,9,11H,6,8,10,12-13H2,1H3,(H,34,35)
InChIKeySCMAZVJUVZFXJR-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.69
Rot. Bonds5

About 2-methyl-4-[2-oxo-2-[8-[[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]ethyl]benzoic acid

2-methyl-4-[2-oxo-2-[8-[[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]ethyl]benzoic acid (PubChem CID 121468646) has the molecular formula C25H21F3N4O3S and a molecular weight of 514.53 g/mol. Its IUPAC name is 2-methyl-4-[2-oxo-2-[8-[[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]ethyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-oxo-2-[8-[[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]ethyl]benzoic acid
PubChem CID121468646
Molecular FormulaC25H21F3N4O3S
Molecular Weight514.53 g/mol
Exact Mass514.13
IUPAC Name2-methyl-4-[2-oxo-2-[8-[[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]ethyl]benzoic acid
SMILESCc1cc(CC(=O)N2CCc3c(n(Cc4cnc(C(F)(F)F)s4)c4ncccc34)C2)ccc1C(=O)O
InChIInChI=1S/C25H21F3N4O3S/c1-14-9-15(4-5-17(14)23(34)35)10-21(33)31-8-6-18-19-3-2-7-29-22(19)32(20(18)13-31)12-16-11-30-24(36-16)25(26,27)28/h2-5,7,9,11H,6,8,10,12-13H2,1H3,(H,34,35)
InChIKeySCMAZVJUVZFXJR-UHFFFAOYSA-N
XLogP4.69
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-oxo-2-[8-[[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]ethyl]benzoic acid?
The IUPAC name of 2-methyl-4-[2-oxo-2-[8-[[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]ethyl]benzoic acid (CID 121468646) is 2-methyl-4-[2-oxo-2-[8-[[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]ethyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[2-oxo-2-[8-[[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]ethyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[2-oxo-2-[8-[[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]ethyl]benzoic acid is Cc1cc(CC(=O)N2CCc3c(n(Cc4cnc(C(F)(F)F)s4)c4ncccc34)C2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[2-oxo-2-[8-[[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]ethyl]benzoic acid?
The InChIKey is SCMAZVJUVZFXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3S/c1-14-9-15(4-5-17(14)23(34)35)10-21(33)31-8-6-18-19-3-2-7-29-22(19)32(20(18)13-31)12-16-11-30-24(36-16)25(26,27)28/h2-5,7,9,11H,6,8,10,12-13H2,1H3,(H,34,35).
What are the key properties of 2-methyl-4-[2-oxo-2-[8-[[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]ethyl]benzoic acid?
2-methyl-4-[2-oxo-2-[8-[[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]ethyl]benzoic acid has a molecular weight of 514.53 g/mol, XLogP of 4.69, 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-oxo-2-[8-[[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]ethyl]benzoic acid is sourced from PubChem (CID 121468646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).