N-[5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)-2-(trifluoromethoxy)phenyl]prop-2-enamide

C25H19F3N4O3S — CID 123478896

About N-[5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)-2-(trifluoromethoxy)phenyl]prop-2-enamide

N-[5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)-2-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 123478896) has the molecular formula C25H19F3N4O3S and a molecular weight of 512.51 g/mol. Its IUPAC name is N-[5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)-2-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)-2-(trifluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 123478896
• Molecular Formula: C25H19F3N4O3S
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.11
• IUPAC Name: N-[5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)-2-(trifluoromethoxy)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2ccc3c(ccc4sc5c(c43)NCC(C)NC5=O)n2)ccc1OC(F)(F)F
• InChI: InChI=1S/C25H19F3N4O3S/c1-3-20(33)32-17-10-13(4-8-18(17)35-25(26,27)28)15-6-5-14-16(31-15)7-9-19-21(14)22-23(36-19)24(34)30-12(2)11-29-22/h3-10,12,29H,1,11H2,2H3,(H,30,34)(H,32,33)
• InChIKey: AWDDIFVUBWXECY-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)-2-(trifluoromethoxy)phenyl]prop-2-enamide?

The IUPAC name of N-[5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)-2-(trifluoromethoxy)phenyl]prop-2-enamide (CID 123478896) is N-[5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)-2-(trifluoromethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)-2-(trifluoromethoxy)phenyl]prop-2-enamide?

The canonical SMILES for N-[5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)-2-(trifluoromethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2ccc3c(ccc4sc5c(c43)NCC(C)NC5=O)n2)ccc1OC(F)(F)F.

What is the InChIKey of N-[5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)-2-(trifluoromethoxy)phenyl]prop-2-enamide?

The InChIKey is AWDDIFVUBWXECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O3S/c1-3-20(33)32-17-10-13(4-8-18(17)35-25(26,27)28)15-6-5-14-16(31-15)7-9-19-21(14)22-23(36-19)24(34)30-12(2)11-29-22/h3-10,12,29H,1,11H2,2H3,(H,30,34)(H,32,33).

What are the key properties of N-[5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)-2-(trifluoromethoxy)phenyl]prop-2-enamide?

N-[5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)-2-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 512.51 g/mol, XLogP of 5.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)-2-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 123478896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).