(7R)-7-thiophen-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

C26H22F3N3OS2 — CID 92873395

About (7R)-7-thiophen-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

(7R)-7-thiophen-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 92873395) has the molecular formula C26H22F3N3OS2 and a molecular weight of 513.61 g/mol. Its IUPAC name is (7R)-7-thiophen-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: (7R)-7-thiophen-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: 92873395
• Molecular Formula: C26H22F3N3OS2
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.12
• IUPAC Name: (7R)-7-thiophen-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: O=C(Nc1ccccc1C(F)(F)F)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1cccs1
• InChI: InChI=1S/C26H22F3N3OS2/c27-26(28,29)18-8-2-3-9-19(18)30-25(33)32-15-17-16-7-1-4-11-21(16)35-24(17)31-13-5-10-20(31)23(32)22-12-6-14-34-22/h2-3,5-6,8-10,12-14,23H,1,4,7,11,15H2,(H,30,33)/t23-/m1/s1
• InChIKey: LVHADZWXIWQTKA-HSZRJFAPSA-N
• XLogP: 7.64
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7R)-7-thiophen-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 (7R)-7-thiophen-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 92873395) is (7R)-7-thiophen-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 (7R)-7-thiophen-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 (7R)-7-thiophen-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 O=C(Nc1ccccc1C(F)(F)F)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@@H]1c1cccs1.

What is the InChIKey of (7R)-7-thiophen-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 LVHADZWXIWQTKA-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H22F3N3OS2/c27-26(28,29)18-8-2-3-9-19(18)30-25(33)32-15-17-16-7-1-4-11-21(16)35-24(17)31-13-5-10-20(31)23(32)22-12-6-14-34-22/h2-3,5-6,8-10,12-14,23H,1,4,7,11,15H2,(H,30,33)/t23-/m1/s1.

What are the key properties of (7R)-7-thiophen-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?

(7R)-7-thiophen-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 513.61 g/mol, XLogP of 7.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-thiophen-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 92873395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).