2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenoxyphenyl)piperidin-1-yl]ethanone

C32H34F3N3O4 — CID 88983972

IUPAC2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenoxyphenyl)piperidin-1-yl]ethanone
SMILESO=Nc1ccc(NC2CCC(OCC(=O)N3CCC(c4ccc(Oc5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C32H34F3N3O4/c33-32(34,35)29-20-25(10-15-30(29)37-40)36-24-8-13-26(14-9-24)41-21-31(39)38-18-16-23(17-19-38)22-6-11-28(12-7-22)42-27-4-2-1-3-5-27/h1-7,10-12,15,20,23-24,26,36H,8-9,13-14,16-19,21H2
InChIKeyYSOSCNMOOJRSDV-UHFFFAOYSA-N
MW581.64 g/mol
LogP8.04
Rot. Bonds9

About 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenoxyphenyl)piperidin-1-yl]ethanone

2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenoxyphenyl)piperidin-1-yl]ethanone (PubChem CID 88983972) has the molecular formula C32H34F3N3O4 and a molecular weight of 581.64 g/mol. Its IUPAC name is 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenoxyphenyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenoxyphenyl)piperidin-1-yl]ethanone
PubChem CID88983972
Molecular FormulaC32H34F3N3O4
Molecular Weight581.64 g/mol
Exact Mass581.25
IUPAC Name2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenoxyphenyl)piperidin-1-yl]ethanone
SMILESO=Nc1ccc(NC2CCC(OCC(=O)N3CCC(c4ccc(Oc5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C32H34F3N3O4/c33-32(34,35)29-20-25(10-15-30(29)37-40)36-24-8-13-26(14-9-24)41-21-31(39)38-18-16-23(17-19-38)22-6-11-28(12-7-22)42-27-4-2-1-3-5-27/h1-7,10-12,15,20,23-24,26,36H,8-9,13-14,16-19,21H2
InChIKeyYSOSCNMOOJRSDV-UHFFFAOYSA-N
XLogP8.04
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenoxyphenyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenoxyphenyl)piperidin-1-yl]ethanone (CID 88983972) is 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenoxyphenyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenoxyphenyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenoxyphenyl)piperidin-1-yl]ethanone is O=Nc1ccc(NC2CCC(OCC(=O)N3CCC(c4ccc(Oc5ccccc5)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenoxyphenyl)piperidin-1-yl]ethanone?
The InChIKey is YSOSCNMOOJRSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O4/c33-32(34,35)29-20-25(10-15-30(29)37-40)36-24-8-13-26(14-9-24)41-21-31(39)38-18-16-23(17-19-38)22-6-11-28(12-7-22)42-27-4-2-1-3-5-27/h1-7,10-12,15,20,23-24,26,36H,8-9,13-14,16-19,21H2.
What are the key properties of 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenoxyphenyl)piperidin-1-yl]ethanone?
2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenoxyphenyl)piperidin-1-yl]ethanone has a molecular weight of 581.64 g/mol, XLogP of 8.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-(4-phenoxyphenyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 88983972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).