1-[4-[1-[3-chloro-5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C31H33ClF6N4O5 — CID 90149966

About 1-[4-[1-[3-chloro-5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-[1-[3-chloro-5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 90149966) has the molecular formula C31H33ClF6N4O5 and a molecular weight of 691.07 g/mol. Its IUPAC name is 1-[4-[1-[3-chloro-5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

• Compound Name: 1-[4-[1-[3-chloro-5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
• PubChem CID: 90149966
• Molecular Formula: C31H33ClF6N4O5
• Molecular Weight: 691.07 g/mol
• Exact Mass: 690.20
• IUPAC Name: 1-[4-[1-[3-chloro-5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
• SMILES: CC(c1oc2ccc(C(F)(F)F)cc2c1Cl)N1CCN(C(=O)COC2CCC(N(C)c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)CC1
• InChI: InChI=1S/C31H33ClF6N4O5/c1-18(29-28(32)23-15-19(30(33,34)35)3-10-26(23)47-29)40-11-13-41(14-12-40)27(43)17-46-22-7-4-20(5-8-22)39(2)21-6-9-25(42(44)45)24(16-21)31(36,37)38/h3,6,9-10,15-16,18,20,22H,4-5,7-8,11-14,17H2,1-2H3
• InChIKey: KDUCVVDGZUFYHN-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 92.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.07
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[3-chloro-5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

The IUPAC name of 1-[4-[1-[3-chloro-5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 90149966) is 1-[4-[1-[3-chloro-5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

What is the SMILES notation for 1-[4-[1-[3-chloro-5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

The canonical SMILES for 1-[4-[1-[3-chloro-5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is CC(c1oc2ccc(C(F)(F)F)cc2c1Cl)N1CCN(C(=O)COC2CCC(N(C)c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)CC1.

What is the InChIKey of 1-[4-[1-[3-chloro-5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

The InChIKey is KDUCVVDGZUFYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF6N4O5/c1-18(29-28(32)23-15-19(30(33,34)35)3-10-26(23)47-29)40-11-13-41(14-12-40)27(43)17-46-22-7-4-20(5-8-22)39(2)21-6-9-25(42(44)45)24(16-21)31(36,37)38/h3,6,9-10,15-16,18,20,22H,4-5,7-8,11-14,17H2,1-2H3.

What are the key properties of 1-[4-[1-[3-chloro-5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

1-[4-[1-[3-chloro-5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 691.07 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[3-chloro-5-(trifluoromethyl)-1-benzofuran-2-yl]ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 90149966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).