1-[(3S,5R)-4-[(6-fluoronaphthalen-2-yl)methyl]-3,5-dimethylpiperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C32H36F4N4O4 — CID 90149943

IUPAC1-[(3S,5R)-4-[(6-fluoronaphthalen-2-yl)methyl]-3,5-dimethylpiperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESC[C@@H]1CN(C(=O)COC2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)C[C@H](C)N1Cc1ccc2cc(F)ccc2c1
InChIInChI=1S/C32H36F4N4O4/c1-20-16-38(17-21(2)39(20)18-22-3-4-24-14-25(33)6-5-23(24)13-22)31(41)19-44-28-10-7-26(8-11-28)37-27-9-12-30(40(42)43)29(15-27)32(34,35)36/h3-6,9,12-15,20-21,26,28,37H,7-8,10-11,16-19H2,1-2H3/t20-,21+,26?,28?
InChIKeyYHEOPZSHCUQGHK-IEQDKFOCSA-N
MW616.66 g/mol
LogP6.77
Rot. Bonds8

About 1-[(3S,5R)-4-[(6-fluoronaphthalen-2-yl)methyl]-3,5-dimethylpiperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[(3S,5R)-4-[(6-fluoronaphthalen-2-yl)methyl]-3,5-dimethylpiperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 90149943) has the molecular formula C32H36F4N4O4 and a molecular weight of 616.66 g/mol. Its IUPAC name is 1-[(3S,5R)-4-[(6-fluoronaphthalen-2-yl)methyl]-3,5-dimethylpiperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[(3S,5R)-4-[(6-fluoronaphthalen-2-yl)methyl]-3,5-dimethylpiperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID90149943
Molecular FormulaC32H36F4N4O4
Molecular Weight616.66 g/mol
Exact Mass616.27
IUPAC Name1-[(3S,5R)-4-[(6-fluoronaphthalen-2-yl)methyl]-3,5-dimethylpiperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESC[C@@H]1CN(C(=O)COC2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)C[C@H](C)N1Cc1ccc2cc(F)ccc2c1
InChIInChI=1S/C32H36F4N4O4/c1-20-16-38(17-21(2)39(20)18-22-3-4-24-14-25(33)6-5-23(24)13-22)31(41)19-44-28-10-7-26(8-11-28)37-27-9-12-30(40(42)43)29(15-27)32(34,35)36/h3-6,9,12-15,20-21,26,28,37H,7-8,10-11,16-19H2,1-2H3/t20-,21+,26?,28?
InChIKeyYHEOPZSHCUQGHK-IEQDKFOCSA-N
XLogP6.77
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
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-[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
2-[4-[4-Nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-propylphenyl)piperidin-1-yl]ethanone
CID 44194131
2-[4-[4-Nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylphenyl)piperidin-1-yl]ethanone
CID 44194222

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-4-[(6-fluoronaphthalen-2-yl)methyl]-3,5-dimethylpiperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[(3S,5R)-4-[(6-fluoronaphthalen-2-yl)methyl]-3,5-dimethylpiperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 90149943) is 1-[(3S,5R)-4-[(6-fluoronaphthalen-2-yl)methyl]-3,5-dimethylpiperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[(3S,5R)-4-[(6-fluoronaphthalen-2-yl)methyl]-3,5-dimethylpiperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[(3S,5R)-4-[(6-fluoronaphthalen-2-yl)methyl]-3,5-dimethylpiperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is C[C@@H]1CN(C(=O)COC2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)C[C@H](C)N1Cc1ccc2cc(F)ccc2c1.
What is the InChIKey of 1-[(3S,5R)-4-[(6-fluoronaphthalen-2-yl)methyl]-3,5-dimethylpiperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is YHEOPZSHCUQGHK-IEQDKFOCSA-N. The full InChI is InChI=1S/C32H36F4N4O4/c1-20-16-38(17-21(2)39(20)18-22-3-4-24-14-25(33)6-5-23(24)13-22)31(41)19-44-28-10-7-26(8-11-28)37-27-9-12-30(40(42)43)29(15-27)32(34,35)36/h3-6,9,12-15,20-21,26,28,37H,7-8,10-11,16-19H2,1-2H3/t20-,21+,26?,28?.
What are the key properties of 1-[(3S,5R)-4-[(6-fluoronaphthalen-2-yl)methyl]-3,5-dimethylpiperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[(3S,5R)-4-[(6-fluoronaphthalen-2-yl)methyl]-3,5-dimethylpiperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 616.66 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-4-[(6-fluoronaphthalen-2-yl)methyl]-3,5-dimethylpiperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 90149943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).