N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide

C28H32F3N5O4 — CID 58118128

IUPACN-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
SMILES[C-]#[N+]c1ccc(N2CCC(NC(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1C
InChIInChI=1S/C28H32F3N5O4/c1-18-15-22(6-9-25(18)32-2)35-13-11-20(12-14-35)34-27(37)17-40-23-7-3-19(4-8-23)33-21-5-10-26(36(38)39)24(16-21)28(29,30)31/h5-6,9-10,15-16,19-20,23,33H,3-4,7-8,11-14,17H2,1H3,(H,34,37)
InChIKeyCUQBVWNABIXPND-UHFFFAOYSA-N
MW559.59 g/mol
LogP6.00
Rot. Bonds8

About N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide

N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide (PubChem CID 58118128) has the molecular formula C28H32F3N5O4 and a molecular weight of 559.59 g/mol. Its IUPAC name is N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide.

Molecular Properties

Compound NameN-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
PubChem CID58118128
Molecular FormulaC28H32F3N5O4
Molecular Weight559.59 g/mol
Exact Mass559.24
IUPAC NameN-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide
SMILES[C-]#[N+]c1ccc(N2CCC(NC(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1C
InChIInChI=1S/C28H32F3N5O4/c1-18-15-22(6-9-25(18)32-2)35-13-11-20(12-14-35)34-27(37)17-40-23-7-3-19(4-8-23)33-21-5-10-26(36(38)39)24(16-21)28(29,30)31/h5-6,9-10,15-16,19-20,23,33H,3-4,7-8,11-14,17H2,1H3,(H,34,37)
InChIKeyCUQBVWNABIXPND-UHFFFAOYSA-N
XLogP6.00
TPSA101.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 56.00
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': 'Carbo_cation/anion', '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-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
The IUPAC name of N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide (CID 58118128) is N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide.
What is the SMILES notation for N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
The canonical SMILES for N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide is [C-]#[N+]c1ccc(N2CCC(NC(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1C.
What is the InChIKey of N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
The InChIKey is CUQBVWNABIXPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O4/c1-18-15-22(6-9-25(18)32-2)35-13-11-20(12-14-35)34-27(37)17-40-23-7-3-19(4-8-23)33-21-5-10-26(36(38)39)24(16-21)28(29,30)31/h5-6,9-10,15-16,19-20,23,33H,3-4,7-8,11-14,17H2,1H3,(H,34,37).
What are the key properties of N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide?
N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide has a molecular weight of 559.59 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide is sourced from PubChem (CID 58118128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).