N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide

C28H35F3N4O4 — CID 58118383

IUPACN-[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-]
InChIInChI=1S/C28H35F3N4O4/c1-18-3-4-22(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/h3-4,7,10,15-16,20-21,24,32H,5-6,8-9,11-14,17H2,1-2H3,(H,33,36)
InChIKeySAUNYVYLJZYREZ-UHFFFAOYSA-N
MW548.61 g/mol
LogP5.76
Rot. Bonds8

About N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide

N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide (PubChem CID 58118383) has the molecular formula C28H35F3N4O4 and a molecular weight of 548.61 g/mol. Its IUPAC name is N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide.

Molecular Properties

Compound NameN-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
PubChem CID58118383
Molecular FormulaC28H35F3N4O4
Molecular Weight548.61 g/mol
Exact Mass548.26
IUPAC NameN-[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-]
InChIInChI=1S/C28H35F3N4O4/c1-18-3-4-22(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/h3-4,7,10,15-16,20-21,24,32H,5-6,8-9,11-14,17H2,1-2H3,(H,33,36)
InChIKeySAUNYVYLJZYREZ-UHFFFAOYSA-N
XLogP5.76
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
The IUPAC name of N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide (CID 58118383) is N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide.
What is the SMILES notation for N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
The canonical SMILES for 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-].
What is the InChIKey of N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
The InChIKey is SAUNYVYLJZYREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O4/c1-18-3-4-22(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/h3-4,7,10,15-16,20-21,24,32H,5-6,8-9,11-14,17H2,1-2H3,(H,33,36).
What are the key properties of N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide has a molecular weight of 548.61 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide is sourced from PubChem (CID 58118383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).