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

C33H36F6N4O4 — CID 90149814

IUPAC1-[(2R,5S)-2,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESC[C@@H]1CN(Cc2ccc3cc(C(F)(F)F)ccc3c2)[C@@H](C)CN1C(=O)COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H36F6N4O4/c1-20-17-42(21(2)16-41(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?/m0/s1
InChIKeyWUPXDEPCOINRRN-SEMJNGPQSA-N
MW666.66 g/mol
LogP7.65
Rot. Bonds8

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

1-[(2R,5S)-2,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 90149814) has the molecular formula C33H36F6N4O4 and a molecular weight of 666.66 g/mol. Its IUPAC name is 1-[(2R,5S)-2,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-[(2R,5S)-2,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
PubChem CID90149814
Molecular FormulaC33H36F6N4O4
Molecular Weight666.66 g/mol
Exact Mass666.26
IUPAC Name1-[(2R,5S)-2,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
SMILESC[C@@H]1CN(Cc2ccc3cc(C(F)(F)F)ccc3c2)[C@@H](C)CN1C(=O)COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H36F6N4O4/c1-20-17-42(21(2)16-41(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?/m0/s1
InChIKeyWUPXDEPCOINRRN-SEMJNGPQSA-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-[(2R,5S)-2,5-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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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-2,5-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-[(2R,5S)-2,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 90149814) is 1-[(2R,5S)-2,5-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-[(2R,5S)-2,5-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-[(2R,5S)-2,5-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(Cc2ccc3cc(C(F)(F)F)ccc3c2)[C@@H](C)CN1C(=O)COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[(2R,5S)-2,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
The InChIKey is WUPXDEPCOINRRN-SEMJNGPQSA-N. The full InChI is InChI=1S/C33H36F6N4O4/c1-20-17-42(21(2)16-41(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?/m0/s1.
What are the key properties of 1-[(2R,5S)-2,5-dimethyl-4-[[6-(trifluoromethyl)naphthalen-2-yl]methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?
1-[(2R,5S)-2,5-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-[(2R,5S)-2,5-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 90149814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).