1-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]cyclohexane-1-carboxylic acid

C25H27F3N4O3S — CID 66549312

IUPAC1-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]cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(CC(=O)N2CCc3c(n(Cc4cnc(C(F)(F)F)s4)c4ncccc34)C2)CC1
InChIInChI=1S/C25H27F3N4O3S/c1-24(23(34)35)7-4-15(5-8-24)11-20(33)31-10-6-17-18-3-2-9-29-21(18)32(19(17)14-31)13-16-12-30-22(36-16)25(26,27)28/h2-3,9,12,15H,4-8,10-11,13-14H2,1H3,(H,34,35)
InChIKeyHVDGKEBNSZSJEJ-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.12
Rot. Bonds5

About 1-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]cyclohexane-1-carboxylic acid

1-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]cyclohexane-1-carboxylic acid (PubChem CID 66549312) has the molecular formula C25H27F3N4O3S and a molecular weight of 520.58 g/mol. Its IUPAC name is 1-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]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-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]cyclohexane-1-carboxylic acid
PubChem CID66549312
Molecular FormulaC25H27F3N4O3S
Molecular Weight520.58 g/mol
Exact Mass520.18
IUPAC Name1-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]cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(CC(=O)N2CCc3c(n(Cc4cnc(C(F)(F)F)s4)c4ncccc34)C2)CC1
InChIInChI=1S/C25H27F3N4O3S/c1-24(23(34)35)7-4-15(5-8-24)11-20(33)31-10-6-17-18-3-2-9-29-21(18)32(19(17)14-31)13-16-12-30-22(36-16)25(26,27)28/h2-3,9,12,15H,4-8,10-11,13-14H2,1H3,(H,34,35)
InChIKeyHVDGKEBNSZSJEJ-UHFFFAOYSA-N
XLogP5.12
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-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]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-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]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-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]cyclohexane-1-carboxylic acid (CID 66549312) is 1-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]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-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]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-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]cyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(CC(=O)N2CCc3c(n(Cc4cnc(C(F)(F)F)s4)c4ncccc34)C2)CC1.
What is the InChIKey of 1-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]cyclohexane-1-carboxylic acid?
The InChIKey is HVDGKEBNSZSJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3S/c1-24(23(34)35)7-4-15(5-8-24)11-20(33)31-10-6-17-18-3-2-9-29-21(18)32(19(17)14-31)13-16-12-30-22(36-16)25(26,27)28/h2-3,9,12,15H,4-8,10-11,13-14H2,1H3,(H,34,35).
What are the key properties of 1-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]cyclohexane-1-carboxylic acid?
1-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]cyclohexane-1-carboxylic acid has a molecular weight of 520.58 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66549312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).