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]bicyclo[2.2.1]heptane-1-carboxylic acid

C25H25F3N4O3S — CID 66548938

IUPAC4-[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]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESO=C(CC12CCC(C(=O)O)(CC1)C2)N1CCc2c(n(Cc3cnc(C(F)(F)F)s3)c3ncccc23)C1
InChIInChI=1S/C25H25F3N4O3S/c26-25(27,28)21-30-11-15(36-21)12-32-18-13-31(9-3-16(18)17-2-1-8-29-20(17)32)19(33)10-23-4-6-24(14-23,7-5-23)22(34)35/h1-2,8,11H,3-7,9-10,12-14H2,(H,34,35)
InChIKeyNCGVWGSLNICLJA-UHFFFAOYSA-N
MW518.56 g/mol
LogP4.87
Rot. Bonds5

About 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]bicyclo[2.2.1]heptane-1-carboxylic acid

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]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 66548938) has the molecular formula C25H25F3N4O3S and a molecular weight of 518.56 g/mol. Its IUPAC name is 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]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name4-[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]bicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID66548938
Molecular FormulaC25H25F3N4O3S
Molecular Weight518.56 g/mol
Exact Mass518.16
IUPAC Name4-[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]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESO=C(CC12CCC(C(=O)O)(CC1)C2)N1CCc2c(n(Cc3cnc(C(F)(F)F)s3)c3ncccc23)C1
InChIInChI=1S/C25H25F3N4O3S/c26-25(27,28)21-30-11-15(36-21)12-32-18-13-31(9-3-16(18)17-2-1-8-29-20(17)32)19(33)10-23-4-6-24(14-23,7-5-23)22(34)35/h1-2,8,11H,3-7,9-10,12-14H2,(H,34,35)
InChIKeyNCGVWGSLNICLJA-UHFFFAOYSA-N
XLogP4.87
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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]bicyclo[2.2.1]heptane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]bicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of 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]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 66548938) is 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]bicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for 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]bicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for 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]bicyclo[2.2.1]heptane-1-carboxylic acid is O=C(CC12CCC(C(=O)O)(CC1)C2)N1CCc2c(n(Cc3cnc(C(F)(F)F)s3)c3ncccc23)C1.
What is the InChIKey of 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]bicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is NCGVWGSLNICLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3S/c26-25(27,28)21-30-11-15(36-21)12-32-18-13-31(9-3-16(18)17-2-1-8-29-20(17)32)19(33)10-23-4-6-24(14-23,7-5-23)22(34)35/h1-2,8,11H,3-7,9-10,12-14H2,(H,34,35).
What are the key properties of 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]bicyclo[2.2.1]heptane-1-carboxylic acid?
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]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 518.56 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 66548938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).