1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide

C57H67F9N8O6 — CID 123647985

IUPAC1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
SMILESCc1cc(N2CCC(NC(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-].[C-]#[N+]c1ccc(N2CCCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H32F6N4O2.C28H35F3N4O4/c1-19-4-5-21(16-24(19)28(30,31)32)37-20-6-9-23(10-7-20)41-18-27(40)39-13-3-12-38(14-15-39)22-8-11-26(36-2)25(17-22)29(33,34)35;1-18-3-4-22(16-25(18)28(29,30)31)32-20-5-8-24(9-6-20)39-17-27(36)33-21-11-13-34(14-12-21)23-7-10-26(35(37)38)19(2)15-23/h4-5,8,11,16-17,20,23,37H,3,6-7,9-10,12-15,18H2,1H3;3-4,7,10,15-16,20-21,24,32H,5-6,8-9,11-14,17H2,1-2H3,(H,33,36)
InChIKeyKVGDJDJURHENHQ-UHFFFAOYSA-N
MW1131.19 g/mol
LogP12.82
Rot. Bonds14

About 1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide

1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide (PubChem CID 123647985) has the molecular formula C57H67F9N8O6 and a molecular weight of 1131.19 g/mol. Its IUPAC name is 1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide.

Molecular Properties

Compound Name1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
PubChem CID123647985
Molecular FormulaC57H67F9N8O6
Molecular Weight1131.19 g/mol
Exact Mass1130.50
IUPAC Name1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
SMILESCc1cc(N2CCC(NC(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-].[C-]#[N+]c1ccc(N2CCCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H32F6N4O2.C28H35F3N4O4/c1-19-4-5-21(16-24(19)28(30,31)32)37-20-6-9-23(10-7-20)41-18-27(40)39-13-3-12-38(14-15-39)22-8-11-26(36-2)25(17-22)29(33,34)35;1-18-3-4-22(16-25(18)28(29,30)31)32-20-5-8-24(9-6-20)39-17-27(36)33-21-11-13-34(14-12-21)23-7-10-26(35(37)38)19(2)15-23/h4-5,8,11,16-17,20,23,37H,3,6-7,9-10,12-15,18H2,1H3;3-4,7,10,15-16,20-21,24,32H,5-6,8-9,11-14,17H2,1-2H3,(H,33,36)
InChIKeyKVGDJDJURHENHQ-UHFFFAOYSA-N
XLogP12.82
TPSA145.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.19
LogP ≤ 512.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide with MolForge

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Related Compounds

1-[4-(2,4-Difluorophenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44193723
4-(4-{2-[trans-4-(4-Nitro-3-trifluoromethyl-phenylamino)-cyclohexyloxy]-acetyl]-piperazin-1-yl)-benzonitrile
CID 44193725
2-[4-[4-Nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]ethanone
CID 44193727
1-[4-(4-Methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44193824
1-[4-(2-Ethylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44193827
2-{trans-4-[Methyl(4-nitro-3-trifluoromethyl-phenyl)-amino]-cyclohexyloxy}-1-[4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-ethanone
CID 44193932
2-[4-[4-Nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 44193933
2-Methyl-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 44194033
1-[4-(4-Methylphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44194034
2-[4-[4-Nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(2-phenylphenyl)piperazin-1-yl]ethanone
CID 44194036
1-[2,5-Dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44194127
2-[trans-4-(4-Nitro-3-trifluoromethyl-phenylamino)-cyclohexyloxy]-1-[4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-propan-1-one
CID 44194128

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
The IUPAC name of 1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide (CID 123647985) is 1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide.
What is the SMILES notation for 1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
The canonical SMILES for 1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide is Cc1cc(N2CCC(NC(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)ccc1[N+](=O)[O-].[C-]#[N+]c1ccc(N2CCCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
The InChIKey is KVGDJDJURHENHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F6N4O2.C28H35F3N4O4/c1-19-4-5-21(16-24(19)28(30,31)32)37-20-6-9-23(10-7-20)41-18-27(40)39-13-3-12-38(14-15-39)22-8-11-26(36-2)25(17-22)29(33,34)35;1-18-3-4-22(16-25(18)28(29,30)31)32-20-5-8-24(9-6-20)39-17-27(36)33-21-11-13-34(14-12-21)23-7-10-26(35(37)38)19(2)15-23/h4-5,8,11,16-17,20,23,37H,3,6-7,9-10,12-15,18H2,1H3;3-4,7,10,15-16,20-21,24,32H,5-6,8-9,11-14,17H2,1-2H3,(H,33,36).
What are the key properties of 1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide has a molecular weight of 1131.19 g/mol, XLogP of 12.82, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-isocyano-3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide is sourced from PubChem (CID 123647985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).