4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide

C21H20F3N5O3S — CID 16813479

IUPAC4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
SMILESCn1c(=O)c2sccc2n2c(CCCC(=O)NCCOc3cccc(C(F)(F)F)c3)nnc12
InChIInChI=1S/C21H20F3N5O3S/c1-28-19(31)18-15(8-11-33-18)29-16(26-27-20(28)29)6-3-7-17(30)25-9-10-32-14-5-2-4-13(12-14)21(22,23)24/h2,4-5,8,11-12H,3,6-7,9-10H2,1H3,(H,25,30)
InChIKeyJKRJURQXAZFSNZ-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.18
Rot. Bonds8

About 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide

4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide (PubChem CID 16813479) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide.

Molecular Properties

Compound Name4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
PubChem CID16813479
Molecular FormulaC21H20F3N5O3S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC Name4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
SMILESCn1c(=O)c2sccc2n2c(CCCC(=O)NCCOc3cccc(C(F)(F)F)c3)nnc12
InChIInChI=1S/C21H20F3N5O3S/c1-28-19(31)18-15(8-11-33-18)29-16(26-27-20(28)29)6-3-7-17(30)25-9-10-32-14-5-2-4-13(12-14)21(22,23)24/h2,4-5,8,11-12H,3,6-7,9-10H2,1H3,(H,25,30)
InChIKeyJKRJURQXAZFSNZ-UHFFFAOYSA-N
XLogP3.18
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide?
The IUPAC name of 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide (CID 16813479) is 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide.
What is the SMILES notation for 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide?
The canonical SMILES for 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide is Cn1c(=O)c2sccc2n2c(CCCC(=O)NCCOc3cccc(C(F)(F)F)c3)nnc12.
What is the InChIKey of 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide?
The InChIKey is JKRJURQXAZFSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c1-28-19(31)18-15(8-11-33-18)29-16(26-27-20(28)29)6-3-7-17(30)25-9-10-32-14-5-2-4-13(12-14)21(22,23)24/h2,4-5,8,11-12H,3,6-7,9-10H2,1H3,(H,25,30).
What are the key properties of 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide?
4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide has a molecular weight of 479.48 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide is sourced from PubChem (CID 16813479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).