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

C33H36F6N4O4 — CID 90149865

IUPAC1-[(3R,5S)-3,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-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(C(F)(F)F)ccc2c1
InChIInChI=1S/C33H36F6N4O4/c1-20-16-41(17-21(2)42(20)18-22-3-4-24-14-25(32(34,35)36)6-5-23(24)13-22)31(44)19-47-28-10-7-26(8-11-28)40-27-9-12-30(43(45)46)29(15-27)33(37,38)39/h3-6,9,12-15,20-21,26,28,40H,7-8,10-11,16-19H2,1-2H3/t20-,21+,26?,28?
InChIKeyNKPTZFRBNQAYGB-IEQDKFOCSA-N
MW666.66 g/mol
LogP7.65
Rot. Bonds8

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

1-[(3R,5S)-3,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 90149865) has the molecular formula C33H36F6N4O4 and a molecular weight of 666.66 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID90149865
Molecular FormulaC33H36F6N4O4
Molecular Weight666.66 g/mol
Exact Mass666.26
IUPAC Name1-[(3R,5S)-3,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-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(C(F)(F)F)ccc2c1
InChIInChI=1S/C33H36F6N4O4/c1-20-16-41(17-21(2)42(20)18-22-3-4-24-14-25(32(34,35)36)6-5-23(24)13-22)31(44)19-47-28-10-7-26(8-11-28)40-27-9-12-30(43(45)46)29(15-27)33(37,38)39/h3-6,9,12-15,20-21,26,28,40H,7-8,10-11,16-19H2,1-2H3/t20-,21+,26?,28?
InChIKeyNKPTZFRBNQAYGB-IEQDKFOCSA-N
XLogP7.65
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.66
LogP ≤ 57.65
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'}

Analyze 1-[(3R,5S)-3,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone 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
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
2-[4-[4-Nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-propylphenyl)piperidin-1-yl]ethanone
CID 44194131

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The IUPAC name of 1-[(3R,5S)-3,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 90149865) is 1-[(3R,5S)-3,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-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(C(F)(F)F)ccc2c1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is NKPTZFRBNQAYGB-IEQDKFOCSA-N. The full InChI is InChI=1S/C33H36F6N4O4/c1-20-16-41(17-21(2)42(20)18-22-3-4-24-14-25(32(34,35)36)6-5-23(24)13-22)31(44)19-47-28-10-7-26(8-11-28)40-27-9-12-30(43(45)46)29(15-27)33(37,38)39/h3-6,9,12-15,20-21,26,28,40H,7-8,10-11,16-19H2,1-2H3/t20-,21+,26?,28?.
What are the key properties of 1-[(3R,5S)-3,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[(3R,5S)-3,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 666.66 g/mol, XLogP of 7.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 90149865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).