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

C25H26F3N3OS — CID 46340750

About 7-propan-2-yl-N-[2-(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-propan-2-yl-N-[2-(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 46340750) has the molecular formula C25H26F3N3OS and a molecular weight of 473.56 g/mol. Its IUPAC name is 7-propan-2-yl-N-[2-(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-propan-2-yl-N-[2-(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: 46340750
• Molecular Formula: C25H26F3N3OS
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.17
• IUPAC Name: 7-propan-2-yl-N-[2-(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: CC(C)C1c2cccn2-c2sc3c(c2CN1C(=O)Nc1ccccc1C(F)(F)F)CCCC3
• InChI: InChI=1S/C25H26F3N3OS/c1-15(2)22-20-11-7-13-30(20)23-17(16-8-3-6-12-21(16)33-23)14-31(22)24(32)29-19-10-5-4-9-18(19)25(26,27)28/h4-5,7,9-11,13,15,22H,3,6,8,12,14H2,1-2H3,(H,29,32)
• InChIKey: WNMTVMOIPNFLJJ-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-N-[2-(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-propan-2-yl-N-[2-(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 46340750) is 7-propan-2-yl-N-[2-(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-propan-2-yl-N-[2-(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-propan-2-yl-N-[2-(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 CC(C)C1c2cccn2-c2sc3c(c2CN1C(=O)Nc1ccccc1C(F)(F)F)CCCC3.

What is the InChIKey of 7-propan-2-yl-N-[2-(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 WNMTVMOIPNFLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3OS/c1-15(2)22-20-11-7-13-30(20)23-17(16-8-3-6-12-21(16)33-23)14-31(22)24(32)29-19-10-5-4-9-18(19)25(26,27)28/h4-5,7,9-11,13,15,22H,3,6,8,12,14H2,1-2H3,(H,29,32).

What are the key properties of 7-propan-2-yl-N-[2-(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-propan-2-yl-N-[2-(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 473.56 g/mol, XLogP of 7.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-propan-2-yl-N-[2-(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 46340750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).