N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C33H33ClF3N3O2 — CID 85083554

About N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 85083554) has the molecular formula C33H33ClF3N3O2 and a molecular weight of 596.09 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• PubChem CID: 85083554
• Molecular Formula: C33H33ClF3N3O2
• Molecular Weight: 596.09 g/mol
• Exact Mass: 595.22
• IUPAC Name: N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• SMILES: O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)CC2CNCC1N2)N(Cc1ccccc1Cl)C1CC1
• InChI: InChI=1S/C33H33ClF3N3O2/c34-26-6-2-1-5-22(26)19-40(24-11-12-24)33(41)30-25(16-23-17-38-18-29(30)39-23)21-9-7-20(8-10-21)4-3-15-42-32-28(36)14-13-27(35)31(32)37/h1-2,5-10,13-14,23-24,29,38-39H,3-4,11-12,15-19H2
• InChIKey: SQKHTKJWHNVYBN-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.09
LogP ≤ 5	6.05
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 N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 85083554) is N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

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

The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)CC2CNCC1N2)N(Cc1ccccc1Cl)C1CC1.

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

The InChIKey is SQKHTKJWHNVYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF3N3O2/c34-26-6-2-1-5-22(26)19-40(24-11-12-24)33(41)30-25(16-23-17-38-18-29(30)39-23)21-9-7-20(8-10-21)4-3-15-42-32-28(36)14-13-27(35)31(32)37/h1-2,5-10,13-14,23-24,29,38-39H,3-4,11-12,15-19H2.

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

N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 596.09 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-N-cyclopropyl-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 85083554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).