7-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C29H26F3N3O2S — CID 46340489

About 7-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

7-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 46340489) has the molecular formula C29H26F3N3O2S and a molecular weight of 537.61 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: 7-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 46340489
• Molecular Formula: C29H26F3N3O2S
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.17
• IUPAC Name: 7-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: COc1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cccc(C(F)(F)F)c2)CCCC4)cc1
• InChI: InChI=1S/C29H26F3N3O2S/c1-37-21-13-11-18(12-14-21)26-24-9-5-15-34(24)27-23(22-8-2-3-10-25(22)38-27)17-35(26)28(36)33-20-7-4-6-19(16-20)29(30,31)32/h4-7,9,11-16,26H,2-3,8,10,17H2,1H3,(H,33,36)
• InChIKey: ZKTDGRTVDNDTMY-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The IUPAC name of 7-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 46340489) is 7-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

What is the SMILES notation for 7-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The canonical SMILES for 7-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is COc1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)Nc2cccc(C(F)(F)F)c2)CCCC4)cc1.

What is the InChIKey of 7-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The InChIKey is ZKTDGRTVDNDTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O2S/c1-37-21-13-11-18(12-14-21)26-24-9-5-15-34(24)27-23(22-8-2-3-10-25(22)38-27)17-35(26)28(36)33-20-7-4-6-19(16-20)29(30,31)32/h4-7,9,11-16,26H,2-3,8,10,17H2,1H3,(H,33,36).

What are the key properties of 7-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

7-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 537.61 g/mol, XLogP of 7.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 46340489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).