(1R,9R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C19H17ClF3N3O2 — CID 6572011

About (1R,9R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1R,9R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 6572011) has the molecular formula C19H17ClF3N3O2 and a molecular weight of 411.81 g/mol. Its IUPAC name is (1R,9R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,9R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 6572011
• Molecular Formula: C19H17ClF3N3O2
• Molecular Weight: 411.81 g/mol
• Exact Mass: 411.10
• IUPAC Name: (1R,9R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C19H17ClF3N3O2/c20-14-5-4-13(19(21,22)23)7-15(14)24-18(28)25-8-11-6-12(10-25)16-2-1-3-17(27)26(16)9-11/h1-5,7,11-12H,6,8-10H2,(H,24,28)/t11-,12+/m0/s1
• InChIKey: OYVUINPMZPRWLI-NWDGAFQWSA-N
• XLogP: 4.17
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.81
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of (1R,9R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 6572011) is (1R,9R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for (1R,9R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for (1R,9R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of (1R,9R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is OYVUINPMZPRWLI-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H17ClF3N3O2/c20-14-5-4-13(19(21,22)23)7-15(14)24-18(28)25-8-11-6-12(10-25)16-2-1-3-17(27)26(16)9-11/h1-5,7,11-12H,6,8-10H2,(H,24,28)/t11-,12+/m0/s1.

What are the key properties of (1R,9R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

(1R,9R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 411.81 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 6572011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).