2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone

C33H37F3N4O5 — CID 58118044

IUPAC2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone
SMILESCc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C33H37F3N4O5/c1-23-20-27(8-15-31(23)40(42)43)37-26-6-11-29(12-7-26)45-22-32(41)39-18-16-38(17-19-39)28-9-13-30(14-10-28)44-21-24-2-4-25(5-3-24)33(34,35)36/h2-5,8-10,13-15,20,26,29,37H,6-7,11-12,16-19,21-22H2,1H3
InChIKeyWHHCDWYHNJIWHH-UHFFFAOYSA-N
MW626.68 g/mol
LogP6.59
Rot. Bonds10

About 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone

2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone (PubChem CID 58118044) has the molecular formula C33H37F3N4O5 and a molecular weight of 626.68 g/mol. Its IUPAC name is 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone
PubChem CID58118044
Molecular FormulaC33H37F3N4O5
Molecular Weight626.68 g/mol
Exact Mass626.27
IUPAC Name2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone
SMILESCc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C33H37F3N4O5/c1-23-20-27(8-15-31(23)40(42)43)37-26-6-11-29(12-7-26)45-22-32(41)39-18-16-38(17-19-39)28-9-13-30(14-10-28)44-21-24-2-4-25(5-3-24)33(34,35)36/h2-5,8-10,13-15,20,26,29,37H,6-7,11-12,16-19,21-22H2,1H3
InChIKeyWHHCDWYHNJIWHH-UHFFFAOYSA-N
XLogP6.59
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.68
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 39963511
(S)-1-(4-(2-(1-amino-3-methylbutyl)-4-(trifluoromethyl)phenyl)piperazin-1-yl)-2-(4-nitrophenoxy)ethanone
CID 44416109
N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1257189
N-{4-[4-(2-fluorobenzyl)piperazin-1-yl]phenyl}-2-(4-nitrophenoxy)acetamide
CID 2959437
2-[4-(2,4-Dinitroanilino)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22263982
1-[4-(3,4-Dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44193724
1-[4-(3-Methoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44193726
2-[4-[4-Nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
CID 44193826
2-[trans-4-(4-Nitro-3-trifluoromethyl-phenylamino)-cyclohexyloxy]-1-{4-[4-(4-trifluoromethyl-benzyloxy)-phenyl]-piperazin-1-yl}-ethanone
CID 44193930
1-[4-(2,4-Dimethoxyphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44193931
1-[4-[4-(2-Methylpropoxy)phenyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44194037
1-[4-(4-Methoxyphenyl)piperidin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 44194129

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone (CID 58118044) is 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone is Cc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(OCc5ccc(C(F)(F)F)cc5)cc4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone?
The InChIKey is WHHCDWYHNJIWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O5/c1-23-20-27(8-15-31(23)40(42)43)37-26-6-11-29(12-7-26)45-22-32(41)39-18-16-38(17-19-39)28-9-13-30(14-10-28)44-21-24-2-4-25(5-3-24)33(34,35)36/h2-5,8-10,13-15,20,26,29,37H,6-7,11-12,16-19,21-22H2,1H3.
What are the key properties of 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone?
2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone has a molecular weight of 626.68 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58118044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).