(11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C22H22F8N4O2 — CID 155341398

About (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341398) has the molecular formula C22H22F8N4O2 and a molecular weight of 526.43 g/mol. Its IUPAC name is (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

• Compound Name: (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• PubChem CID: 155341398
• Molecular Formula: C22H22F8N4O2
• Molecular Weight: 526.43 g/mol
• Exact Mass: 526.16
• IUPAC Name: (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• SMILES: O=C(Nc1ccc(F)c(C(F)(F)F)c1)N1CCc2nn3c(c2C1)C(F)(F)CC[C@H](COCC(F)F)C3
• InChI: InChI=1S/C22H22F8N4O2/c23-16-2-1-13(7-15(16)22(28,29)30)31-20(35)33-6-4-17-14(9-33)19-21(26,27)5-3-12(8-34(19)32-17)10-36-11-18(24)25/h1-2,7,12,18H,3-6,8-11H2,(H,31,35)/t12-/m0/s1
• InChIKey: LJDOCOLNCBLYOU-LBPRGKRZSA-N
• XLogP: 5.41
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The IUPAC name of (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341398) is (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

What is the SMILES notation for (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The canonical SMILES for (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is O=C(Nc1ccc(F)c(C(F)(F)F)c1)N1CCc2nn3c(c2C1)C(F)(F)CC[C@H](COCC(F)F)C3.

What is the InChIKey of (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The InChIKey is LJDOCOLNCBLYOU-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22F8N4O2/c23-16-2-1-13(7-15(16)22(28,29)30)31-20(35)33-6-4-17-14(9-33)19-21(26,27)5-3-12(8-34(19)32-17)10-36-11-18(24)25/h1-2,7,12,18H,3-6,8-11H2,(H,31,35)/t12-/m0/s1.

What are the key properties of (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

(11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 526.43 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).