N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide

C28H35F3N4O4 — CID 58118173

IUPACN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
SMILESCCOc1ccc(N2CCC(CNC(=O)C3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C28H35F3N4O4/c1-2-39-24-10-8-23(9-11-24)34-15-13-19(14-16-34)18-32-27(36)20-3-5-21(6-4-20)33-22-7-12-26(35(37)38)25(17-22)28(29,30)31/h7-12,17,19-21,33H,2-6,13-16,18H2,1H3,(H,32,36)
InChIKeyQUXZQFUUOHGELD-UHFFFAOYSA-N
MW548.61 g/mol
LogP6.02
Rot. Bonds9

About N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide

N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide (PubChem CID 58118173) has the molecular formula C28H35F3N4O4 and a molecular weight of 548.61 g/mol. Its IUPAC name is N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
PubChem CID58118173
Molecular FormulaC28H35F3N4O4
Molecular Weight548.61 g/mol
Exact Mass548.26
IUPAC NameN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
SMILESCCOc1ccc(N2CCC(CNC(=O)C3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C28H35F3N4O4/c1-2-39-24-10-8-23(9-11-24)34-15-13-19(14-16-34)18-32-27(36)20-3-5-21(6-4-20)33-22-7-12-26(35(37)38)25(17-22)28(29,30)31/h7-12,17,19-21,33H,2-6,13-16,18H2,1H3,(H,32,36)
InChIKeyQUXZQFUUOHGELD-UHFFFAOYSA-N
XLogP6.02
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide?
The IUPAC name of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide (CID 58118173) is N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide is CCOc1ccc(N2CCC(CNC(=O)C3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide?
The InChIKey is QUXZQFUUOHGELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O4/c1-2-39-24-10-8-23(9-11-24)34-15-13-19(14-16-34)18-32-27(36)20-3-5-21(6-4-20)33-22-7-12-26(35(37)38)25(17-22)28(29,30)31/h7-12,17,19-21,33H,2-6,13-16,18H2,1H3,(H,32,36).
What are the key properties of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide?
N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide is sourced from PubChem (CID 58118173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).