[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone

C26H25Cl2F3N2O3 — CID 162613850

About [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone

[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone (PubChem CID 162613850) has the molecular formula C26H25Cl2F3N2O3 and a molecular weight of 541.40 g/mol. Its IUPAC name is [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone.

Molecular Properties

• Compound Name: [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone
• PubChem CID: 162613850
• Molecular Formula: C26H25Cl2F3N2O3
• Molecular Weight: 541.40 g/mol
• Exact Mass: 540.12
• IUPAC Name: [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone
• SMILES: COC(O)C12CCC1N(C(=O)c1ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c1Cl)C2
• InChI: InChI=1S/C26H25Cl2F3N2O3/c1-13-8-14(26(29,30)31)9-20-17(13)10-15(32(20)2)11-18-19(27)5-4-16(22(18)28)23(34)33-12-25(24(35)36-3)7-6-21(25)33/h4-5,8-10,21,24,35H,6-7,11-12H2,1-3H3
• InChIKey: BBAHQKHTPXSPNA-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 54.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.40
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone?

The IUPAC name of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone (CID 162613850) is [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone.

What is the SMILES notation for [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone?

The canonical SMILES for [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone is COC(O)C12CCC1N(C(=O)c1ccc(Cl)c(Cc3cc4c(C)cc(C(F)(F)F)cc4n3C)c1Cl)C2.

What is the InChIKey of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone?

The InChIKey is BBAHQKHTPXSPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2F3N2O3/c1-13-8-14(26(29,30)31)9-20-17(13)10-15(32(20)2)11-18-19(27)5-4-16(22(18)28)23(34)33-12-25(24(35)36-3)7-6-21(25)33/h4-5,8-10,21,24,35H,6-7,11-12H2,1-3H3.

What are the key properties of [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone?

[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone has a molecular weight of 541.40 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-[4-[hydroxy(methoxy)methyl]-2-azabicyclo[2.2.0]hexan-2-yl]methanone is sourced from PubChem (CID 162613850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).