2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanethione

C27H33F3N4O4S — CID 58576352

IUPAC2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanethione
SMILESCCOc1ccc(N2CCC(OCC(=S)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H33F3N4O4S/c1-2-37-22-6-4-21(5-7-22)32-15-11-23(12-16-32)38-18-26(39)33-13-9-19(10-14-33)31-20-3-8-25(34(35)36)24(17-20)27(28,29)30/h3-8,17,19,23,31H,2,9-16,18H2,1H3
InChIKeyKPBWKFVFKADKLA-UHFFFAOYSA-N
MW566.65 g/mol
LogP5.90
Rot. Bonds9

About 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanethione

2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanethione (PubChem CID 58576352) has the molecular formula C27H33F3N4O4S and a molecular weight of 566.65 g/mol. Its IUPAC name is 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanethione.

Molecular Properties

Compound Name2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanethione
PubChem CID58576352
Molecular FormulaC27H33F3N4O4S
Molecular Weight566.65 g/mol
Exact Mass566.22
IUPAC Name2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanethione
SMILESCCOc1ccc(N2CCC(OCC(=S)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H33F3N4O4S/c1-2-37-22-6-4-21(5-7-22)32-15-11-23(12-16-32)38-18-26(39)33-13-9-19(10-14-33)31-20-3-8-25(34(35)36)24(17-20)27(28,29)30/h3-8,17,19,23,31H,2,9-16,18H2,1H3
InChIKeyKPBWKFVFKADKLA-UHFFFAOYSA-N
XLogP5.90
TPSA80.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 55.90
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanethione?
The IUPAC name of 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanethione (CID 58576352) is 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanethione.
What is the SMILES notation for 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanethione?
The canonical SMILES for 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanethione is CCOc1ccc(N2CCC(OCC(=S)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanethione?
The InChIKey is KPBWKFVFKADKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O4S/c1-2-37-22-6-4-21(5-7-22)32-15-11-23(12-16-32)38-18-26(39)33-13-9-19(10-14-33)31-20-3-8-25(34(35)36)24(17-20)27(28,29)30/h3-8,17,19,23,31H,2,9-16,18H2,1H3.
What are the key properties of 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanethione?
2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanethione has a molecular weight of 566.65 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanethione is sourced from PubChem (CID 58576352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).