N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[(6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbonyl)amino]benzoate

C37H30Cl2F6N6O5 — CID 175889351

About N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[(6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbonyl)amino]benzoate

N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[(6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbonyl)amino]benzoate (PubChem CID 175889351) has the molecular formula C37H30Cl2F6N6O5 and a molecular weight of 823.58 g/mol. Its IUPAC name is N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[(6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbonyl)amino]benzoate.

Molecular Properties

• Compound Name: N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[(6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbonyl)amino]benzoate
• PubChem CID: 175889351
• Molecular Formula: C37H30Cl2F6N6O5
• Molecular Weight: 823.58 g/mol
• Exact Mass: 822.16
• IUPAC Name: N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[(6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbonyl)amino]benzoate
• SMILES: COC(=O)c1cc(NC(=O)N2C3CCC2c2ccnc(F)c2C3)c(F)cc1Cl.O=C(Nc1ccc(OC(F)(F)F)c(Cl)c1)N1C2CCC1c1ccnc(F)c1C2
• InChI: InChI=1S/C19H16ClF2N3O3.C18H14ClF4N3O2/c1-28-18(26)12-7-15(14(21)8-13(12)20)24-19(27)25-9-2-3-16(25)10-4-5-23-17(22)11(10)6-9;19-13-7-9(1-4-15(13)28-18(21,22)23)25-17(27)26-10-2-3-14(26)11-5-6-24-16(20)12(11)8-10/h4-5,7-9,16H,2-3,6H2,1H3,(H,24,27);1,4-7,10,14H,2-3,8H2,(H,25,27)
• InChIKey: AJVPTVXFHNNNGT-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.58
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[(6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbonyl)amino]benzoate?

The IUPAC name of N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[(6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbonyl)amino]benzoate (CID 175889351) is N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[(6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbonyl)amino]benzoate.

What is the SMILES notation for N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[(6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbonyl)amino]benzoate?

The canonical SMILES for N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[(6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbonyl)amino]benzoate is COC(=O)c1cc(NC(=O)N2C3CCC2c2ccnc(F)c2C3)c(F)cc1Cl.O=C(Nc1ccc(OC(F)(F)F)c(Cl)c1)N1C2CCC1c1ccnc(F)c1C2.

What is the InChIKey of N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[(6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbonyl)amino]benzoate?

The InChIKey is AJVPTVXFHNNNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3O3.C18H14ClF4N3O2/c1-28-18(26)12-7-15(14(21)8-13(12)20)24-19(27)25-9-2-3-16(25)10-4-5-23-17(22)11(10)6-9;19-13-7-9(1-4-15(13)28-18(21,22)23)25-17(27)26-10-2-3-14(26)11-5-6-24-16(20)12(11)8-10/h4-5,7-9,16H,2-3,6H2,1H3,(H,24,27);1,4-7,10,14H,2-3,8H2,(H,25,27).

What are the key properties of N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[(6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbonyl)amino]benzoate?

N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[(6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbonyl)amino]benzoate has a molecular weight of 823.58 g/mol, XLogP of 9.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[(6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbonyl)amino]benzoate is sourced from PubChem (CID 175889351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).