(1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,4,5-trichlorophenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C35H32Cl4F3N3O4 — CID 10259542

About (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,4,5-trichlorophenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,4,5-trichlorophenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 10259542) has the molecular formula C35H32Cl4F3N3O4 and a molecular weight of 757.46 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,4,5-trichlorophenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,4,5-trichlorophenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• PubChem CID: 10259542
• Molecular Formula: C35H32Cl4F3N3O4
• Molecular Weight: 757.46 g/mol
• Exact Mass: 755.11
• IUPAC Name: (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,4,5-trichlorophenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• SMILES: CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4cc(Cl)c(Cl)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(C(F)(F)F)c3Cl)C3CC3)[C@@H](C1)N2
• InChI: InChI=1S/C35H32Cl4F3N3O4/c1-19(46)44-17-22-13-25(20-5-9-24(10-6-20)48-11-12-49-31-15-28(37)27(36)14-29(31)38)32(30(18-44)43-22)34(47)45(23-7-8-23)16-21-3-2-4-26(33(21)39)35(40,41)42/h2-6,9-10,14-15,22-23,30,43H,7-8,11-13,16-18H2,1H3/t22-,30-/m1/s1
• InChIKey: GOKFHFRORWGMAA-YKGWIAGDSA-N
• XLogP: 8.31
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.46
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,4,5-trichlorophenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The IUPAC name of (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,4,5-trichlorophenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 10259542) is (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,4,5-trichlorophenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

What is the SMILES notation for (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,4,5-trichlorophenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The canonical SMILES for (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,4,5-trichlorophenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4cc(Cl)c(Cl)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(C(F)(F)F)c3Cl)C3CC3)[C@@H](C1)N2.

What is the InChIKey of (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,4,5-trichlorophenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The InChIKey is GOKFHFRORWGMAA-YKGWIAGDSA-N. The full InChI is InChI=1S/C35H32Cl4F3N3O4/c1-19(46)44-17-22-13-25(20-5-9-24(10-6-20)48-11-12-49-31-15-28(37)27(36)14-29(31)38)32(30(18-44)43-22)34(47)45(23-7-8-23)16-21-3-2-4-26(33(21)39)35(40,41)42/h2-6,9-10,14-15,22-23,30,43H,7-8,11-13,16-18H2,1H3/t22-,30-/m1/s1.

What are the key properties of (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,4,5-trichlorophenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

(1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,4,5-trichlorophenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 757.46 g/mol, XLogP of 8.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[4-[2-(2,4,5-trichlorophenoxy)ethoxy]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 10259542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).