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

C28H30F3N5O3 — CID 147284006

IUPAC2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
SMILESO=Nc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc5ccccc5n4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C28H30F3N5O3/c29-28(30,31)23-17-21(8-11-25(23)34-38)32-20-6-9-22(10-7-20)39-18-27(37)36-15-13-35(14-16-36)26-12-5-19-3-1-2-4-24(19)33-26/h1-5,8,11-12,17,20,22,32H,6-7,9-10,13-16,18H2
InChIKeyCSWIDHPTZWYZPJ-UHFFFAOYSA-N
MW541.57 g/mol
LogP5.74
Rot. Bonds7

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

2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone (PubChem CID 147284006) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
PubChem CID147284006
Molecular FormulaC28H30F3N5O3
Molecular Weight541.57 g/mol
Exact Mass541.23
IUPAC Name2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
SMILESO=Nc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc5ccccc5n4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C28H30F3N5O3/c29-28(30,31)23-17-21(8-11-25(23)34-38)32-20-6-9-22(10-7-20)39-18-27(37)36-15-13-35(14-16-36)26-12-5-19-3-1-2-4-24(19)33-26/h1-5,8,11-12,17,20,22,32H,6-7,9-10,13-16,18H2
InChIKeyCSWIDHPTZWYZPJ-UHFFFAOYSA-N
XLogP5.74
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone (CID 147284006) is 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone is O=Nc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc5ccccc5n4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is CSWIDHPTZWYZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c29-28(30,31)23-17-21(8-11-25(23)34-38)32-20-6-9-22(10-7-20)39-18-27(37)36-15-13-35(14-16-36)26-12-5-19-3-1-2-4-24(19)33-26/h1-5,8,11-12,17,20,22,32H,6-7,9-10,13-16,18H2.
What are the key properties of 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone?
2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 541.57 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-nitroso-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 147284006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).