2-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide

C30H28F4N6OS — CID 71123958

About 2-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide

2-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide (PubChem CID 71123958) has the molecular formula C30H28F4N6OS and a molecular weight of 596.65 g/mol. Its IUPAC name is 2-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide
• PubChem CID: 71123958
• Molecular Formula: C30H28F4N6OS
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.20
• IUPAC Name: 2-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide
• SMILES: CC(C)(C(=O)Nc1ccc(-c2cnc3nc2NCCCNSc2cccc(c2)N3)cc1)c1cc(C(F)(F)F)ccc1F
• InChI: InChI=1S/C30H28F4N6OS/c1-29(2,24-15-19(30(32,33)34)9-12-25(24)31)27(41)38-20-10-7-18(8-11-20)23-17-36-28-39-21-5-3-6-22(16-21)42-37-14-4-13-35-26(23)40-28/h3,5-12,15-17,37H,4,13-14H2,1-2H3,(H,38,41)(H2,35,36,39,40)
• InChIKey: ADVYDDPWIPUGHD-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 90.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide?

The IUPAC name of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide (CID 71123958) is 2-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide.

What is the SMILES notation for 2-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide?

The canonical SMILES for 2-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide is CC(C)(C(=O)Nc1ccc(-c2cnc3nc2NCCCNSc2cccc(c2)N3)cc1)c1cc(C(F)(F)F)ccc1F.

What is the InChIKey of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide?

The InChIKey is ADVYDDPWIPUGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N6OS/c1-29(2,24-15-19(30(32,33)34)9-12-25(24)31)27(41)38-20-10-7-18(8-11-20)23-17-36-28-39-21-5-3-6-22(16-21)42-37-14-4-13-35-26(23)40-28/h3,5-12,15-17,37H,4,13-14H2,1-2H3,(H,38,41)(H2,35,36,39,40).

What are the key properties of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide?

2-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide has a molecular weight of 596.65 g/mol, XLogP of 7.37, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-N-[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propanamide is sourced from PubChem (CID 71123958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).