6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

C35H33ClF3N3O6 — CID 142670172

About 6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid

6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (PubChem CID 142670172) has the molecular formula C35H33ClF3N3O6 and a molecular weight of 684.11 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.

Molecular Properties

• Compound Name: 6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
• PubChem CID: 142670172
• Molecular Formula: C35H33ClF3N3O6
• Molecular Weight: 684.11 g/mol
• Exact Mass: 683.20
• IUPAC Name: 6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid
• SMILES: O=C(O)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2C(=O)O
• InChI: InChI=1S/C35H33ClF3N3O6/c36-26-6-2-1-5-22(26)17-41(23-11-12-23)33(43)30-25(16-24-18-40(34(44)45)19-29(30)42(24)35(46)47)21-9-7-20(8-10-21)4-3-15-48-32-28(38)14-13-27(37)31(32)39/h1-2,5-10,13-14,23-24,29H,3-4,11-12,15-19H2,(H,44,45)(H,46,47)
• InChIKey: XTRVFSXILOPCCU-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.11
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?

The IUPAC name of 6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid (CID 142670172) is 6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid.

What is the SMILES notation for 6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?

The canonical SMILES for 6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is O=C(O)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2C(=O)O.

What is the InChIKey of 6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?

The InChIKey is XTRVFSXILOPCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClF3N3O6/c36-26-6-2-1-5-22(26)17-41(23-11-12-23)33(43)30-25(16-24-18-40(34(44)45)19-29(30)42(24)35(46)47)21-9-7-20(8-10-21)4-3-15-48-32-28(38)14-13-27(37)31(32)39/h1-2,5-10,13-14,23-24,29H,3-4,11-12,15-19H2,(H,44,45)(H,46,47).

What are the key properties of 6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid?

6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid has a molecular weight of 684.11 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid is sourced from PubChem (CID 142670172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).