(1R,9S)-6-oxo-N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C22H24F3N3O3 — CID 163097410

About (1R,9S)-6-oxo-N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1R,9S)-6-oxo-N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 163097410) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is (1R,9S)-6-oxo-N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,9S)-6-oxo-N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 163097410
• Molecular Formula: C22H24F3N3O3
• Molecular Weight: 435.45 g/mol
• Exact Mass: 435.18
• IUPAC Name: (1R,9S)-6-oxo-N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: CC(C)NC(=O)N1C[C@H]2C[C@H](C1)c1c(-c3ccc(OC(F)(F)F)cc3)ccc(=O)n1C2
• InChI: InChI=1S/C22H24F3N3O3/c1-13(2)26-21(30)27-10-14-9-16(12-27)20-18(7-8-19(29)28(20)11-14)15-3-5-17(6-4-15)31-22(23,24)25/h3-8,13-14,16H,9-12H2,1-2H3,(H,26,30)/t14-,16-/m1/s1
• InChIKey: LSULCLVQXODJKL-GDBMZVCRSA-N
• XLogP: 3.95
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.45
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-6-oxo-N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of (1R,9S)-6-oxo-N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 163097410) is (1R,9S)-6-oxo-N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for (1R,9S)-6-oxo-N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for (1R,9S)-6-oxo-N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is CC(C)NC(=O)N1C[C@H]2C[C@H](C1)c1c(-c3ccc(OC(F)(F)F)cc3)ccc(=O)n1C2.

What is the InChIKey of (1R,9S)-6-oxo-N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is LSULCLVQXODJKL-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-13(2)26-21(30)27-10-14-9-16(12-27)20-18(7-8-19(29)28(20)11-14)15-3-5-17(6-4-15)31-22(23,24)25/h3-8,13-14,16H,9-12H2,1-2H3,(H,26,30)/t14-,16-/m1/s1.

What are the key properties of (1R,9S)-6-oxo-N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

(1R,9S)-6-oxo-N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 435.45 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-6-oxo-N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 163097410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).